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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-mRNA-bb87354f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-mRNA-bb87354f/inputs/seq.fa: 1 curr_seq: _GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCCAUUUUAAUUGAUAAAAACACCAAGGUUAUCUGCCAGGGCUUUACUGGUAGCCAGGGGACUUUCCACUCAGAACAGGCCAUUGCAUACGGCACUAAAAUGGUUG 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((.............((..((....(((((((.......)))))))))..))..(((((......))).))(((.........)))..))))))))..._ nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 23, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 66, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 65, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 64, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 63, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 62, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 81, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 80, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 79, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 9, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 8, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 7, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 6, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 5, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 4, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 3, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 2, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 103 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -425.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541595 (E_RNA) where: Base-Base interactions energy: -8.865 where: short stacking energy: -8.865 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -540.477861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.477861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.477861 (E_RNA) where: Base-Base interactions energy: -234.410 where: short stacking energy: -231.542 Base-Backbone interact. energy: 0.172 local terms energy: -306.240298 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -71.695 flat angles C4'-P-C4' energy: -68.907 flat angles P-C4'-P energy: -54.343 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -543.348341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.748341 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -216.484 Base-Backbone interact. energy: -0.566 local terms energy: -301.879613 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -76.938 flat angles C4'-P-C4' energy: -66.548 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -509.491405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.491405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.491405 (E_RNA) where: Base-Base interactions energy: -208.662 where: short stacking energy: -195.616 Base-Backbone interact. energy: 0.102 local terms energy: -300.930629 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -455.045632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.045632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.045632 (E_RNA) where: Base-Base interactions energy: -183.703 where: short stacking energy: -179.588 Base-Backbone interact. energy: -0.365 local terms energy: -270.977779 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -67.367 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -427.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.572687 (E_RNA) where: Base-Base interactions energy: -11.426 where: short stacking energy: -11.426 Base-Backbone interact. energy: -0.000 local terms energy: -416.146662 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -89.663 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -427.235677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.235677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.235677 (E_RNA) where: Base-Base interactions energy: -11.426 where: short stacking energy: -11.426 Base-Backbone interact. energy: -0.000 local terms energy: -415.809793 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -427.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.272754 (E_RNA) where: Base-Base interactions energy: -11.426 where: short stacking energy: -11.426 Base-Backbone interact. energy: -0.000 local terms energy: -415.847035 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -89.651 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -427.138808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.138808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.138808 (E_RNA) where: Base-Base interactions energy: -11.425 where: short stacking energy: -11.425 Base-Backbone interact. energy: -0.000 local terms energy: -415.713277 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -89.517 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -428.645888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.645888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645888 (E_RNA) where: Base-Base interactions energy: -18.658 where: short stacking energy: -18.658 Base-Backbone interact. energy: -0.000 local terms energy: -409.988168 where: bonds (distance) C4'-P energy: -103.495 bonds (distance) P-C4' energy: -94.136 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -88.355 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -427.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.527413 (E_RNA) where: Base-Base interactions energy: -17.104 where: short stacking energy: -17.104 Base-Backbone interact. energy: -0.000 local terms energy: -410.423204 where: bonds (distance) C4'-P energy: -103.495 bonds (distance) P-C4' energy: -93.424 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -88.686 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -605.192278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192278 (E_RNA) where: Base-Base interactions energy: -291.739 where: short stacking energy: -237.200 Base-Backbone interact. energy: 1.258 local terms energy: -314.711472 where: bonds (distance) C4'-P energy: -69.730 bonds (distance) P-C4' energy: -72.231 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -669.816749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.816749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016749 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -248.402 Base-Backbone interact. energy: -0.624 local terms energy: -286.650530 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -593.127297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527297 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -210.997 Base-Backbone interact. energy: -1.881 local terms energy: -279.475140 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -436.789707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.789707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.789707 (E_RNA) where: Base-Base interactions energy: -183.093 where: short stacking energy: -169.574 Base-Backbone interact. energy: 0.594 local terms energy: -254.291446 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -406.572915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.572915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572915 (E_RNA) where: Base-Base interactions energy: -166.457 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.540 local terms energy: -239.575438 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -415.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424010 (E_RNA) where: Base-Base interactions energy: -161.437 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.290 local terms energy: -215.696955 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -424.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.212729 (E_RNA) where: Base-Base interactions energy: -200.041 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.630 local terms energy: -223.541680 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -488.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.020615 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -108.855 Base-Backbone interact. energy: -2.311 local terms energy: -204.218432 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -296.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.377626 (E_RNA) where: Base-Base interactions energy: -98.783 where: short stacking energy: -88.397 Base-Backbone interact. energy: 2.224 local terms energy: -197.818393 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: 9.077 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -333.484959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.484959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.084959 (E_RNA) where: Base-Base interactions energy: -135.951 where: short stacking energy: -71.650 Base-Backbone interact. energy: 3.804 local terms energy: -186.938344 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: 4.514 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -728.915954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.915954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.915954 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -224.209 Base-Backbone interact. energy: -1.514 local terms energy: -286.576658 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -624.281758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.281758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281758 (E_RNA) where: Base-Base interactions energy: -284.042 where: short stacking energy: -222.492 Base-Backbone interact. energy: -0.729 local terms energy: -312.510476 where: bonds (distance) C4'-P energy: -72.333 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -584.842975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442975 (E_RNA) where: Base-Base interactions energy: -299.584 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.195 local terms energy: -270.663894 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -73.292 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -501.143663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.143663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743663 (E_RNA) where: Base-Base interactions energy: -246.092 where: short stacking energy: -174.067 Base-Backbone interact. energy: -1.890 local terms energy: -238.762549 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -595.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456942 (E_RNA) where: Base-Base interactions energy: -277.382 where: short stacking energy: -136.223 Base-Backbone interact. energy: -2.324 local terms energy: -252.750426 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -69.329 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -445.769209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.769209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.769209 (E_RNA) where: Base-Base interactions energy: -200.830 where: short stacking energy: -133.294 Base-Backbone interact. energy: -0.662 local terms energy: -244.277196 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -598.670644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470644 (E_RNA) where: Base-Base interactions energy: -308.137 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.879 local terms energy: -192.454412 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -409.419583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.419583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.419583 (E_RNA) where: Base-Base interactions energy: -187.840 where: short stacking energy: -133.835 Base-Backbone interact. energy: 0.894 local terms energy: -222.474278 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -393.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039834 (E_RNA) where: Base-Base interactions energy: -165.852 where: short stacking energy: -86.358 Base-Backbone interact. energy: -1.140 local terms energy: -183.047885 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.268970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.268970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.068970 (E_RNA) where: Base-Base interactions energy: -107.896 where: short stacking energy: -72.482 Base-Backbone interact. energy: 1.088 local terms energy: -176.260910 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: 13.082 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -745.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.041128 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.096 local terms energy: -288.943185 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -655.572010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.572010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.572010 (E_RNA) where: Base-Base interactions energy: -319.492 where: short stacking energy: -220.856 Base-Backbone interact. energy: -0.961 local terms energy: -299.119256 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -74.436 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -605.390068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990068 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -211.002 Base-Backbone interact. energy: 3.661 local terms energy: -247.128163 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -670.260810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.260810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060810 (E_RNA) where: Base-Base interactions energy: -355.421 where: short stacking energy: -194.045 Base-Backbone interact. energy: 0.133 local terms energy: -244.772850 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -540.290613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490613 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -165.221 Base-Backbone interact. energy: 1.379 local terms energy: -242.773065 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -731.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.689821 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -177.838 Base-Backbone interact. energy: 0.169 local terms energy: -250.230915 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -455.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.933804 (E_RNA) where: Base-Base interactions energy: -225.498 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.448 local terms energy: -203.987549 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -536.217900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.817900 (E_RNA) where: Base-Base interactions energy: -278.483 where: short stacking energy: -121.481 Base-Backbone interact. energy: 1.163 local terms energy: -208.497303 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -390.793078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.993078 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -120.838 Base-Backbone interact. energy: -1.184 local terms energy: -218.706967 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -376.203726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203726 (E_RNA) where: Base-Base interactions energy: -162.058 where: short stacking energy: -96.860 Base-Backbone interact. energy: 1.431 local terms energy: -188.576987 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -834.212817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.212817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.212817 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -260.767 Base-Backbone interact. energy: 6.170 local terms energy: -348.355317 where: bonds (distance) C4'-P energy: -73.198 bonds (distance) P-C4' energy: -76.519 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -709.587476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.587476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.587476 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -242.587 Base-Backbone interact. energy: 3.035 local terms energy: -304.256933 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -77.122 flat angles C4'-P-C4' energy: -68.028 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -842.306467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.306467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.506467 (E_RNA) where: Base-Base interactions energy: -465.127 where: short stacking energy: -245.119 Base-Backbone interact. energy: -1.960 local terms energy: -301.419032 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -76.879 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -609.659983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.659983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259983 (E_RNA) where: Base-Base interactions energy: -308.520 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.937 local terms energy: -276.802715 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -787.569653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.569653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.369653 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -221.904 Base-Backbone interact. energy: -1.217 local terms energy: -257.888329 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -501.456914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.056914 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -151.983 Base-Backbone interact. energy: -1.381 local terms energy: -235.274409 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -650.315836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.315836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915836 (E_RNA) where: Base-Base interactions energy: -342.855 where: short stacking energy: -140.322 Base-Backbone interact. energy: -1.139 local terms energy: -228.922372 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -428.807745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.807745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207745 (E_RNA) where: Base-Base interactions energy: -183.794 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.294 local terms energy: -223.120098 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -411.531057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.531057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331057 (E_RNA) where: Base-Base interactions energy: -161.115 where: short stacking energy: -104.158 Base-Backbone interact. energy: 2.604 local terms energy: -227.820212 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -351.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014028 (E_RNA) where: Base-Base interactions energy: -143.623 where: short stacking energy: -93.806 Base-Backbone interact. energy: 3.401 local terms energy: -200.792368 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: 4.080 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -905.133512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.133512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.133512 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -253.911 Base-Backbone interact. energy: -1.060 local terms energy: -327.857981 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -880.210145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.210145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.810145 (E_RNA) where: Base-Base interactions energy: -514.040 where: short stacking energy: -258.850 Base-Backbone interact. energy: -2.026 local terms energy: -295.744693 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -723.999442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.999442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.799442 (E_RNA) where: Base-Base interactions energy: -378.574 where: short stacking energy: -213.857 Base-Backbone interact. energy: -0.960 local terms energy: -292.266009 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -852.168106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.168106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.568106 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -226.590 Base-Backbone interact. energy: -1.526 local terms energy: -281.760904 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -605.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174277 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -187.327 Base-Backbone interact. energy: 2.061 local terms energy: -249.522311 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -709.715423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.715423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.115423 (E_RNA) where: Base-Base interactions energy: -354.542 where: short stacking energy: -140.764 Base-Backbone interact. energy: 1.168 local terms energy: -262.741239 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -550.689649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289649 (E_RNA) where: Base-Base interactions energy: -282.061 where: short stacking energy: -196.395 Base-Backbone interact. energy: -0.935 local terms energy: -244.293599 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -564.719069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919069 (E_RNA) where: Base-Base interactions energy: -304.527 where: short stacking energy: -133.034 Base-Backbone interact. energy: 0.506 local terms energy: -195.898480 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -444.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.277390 (E_RNA) where: Base-Base interactions energy: -193.165 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.115 local terms energy: -214.997632 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.302449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702449 (E_RNA) where: Base-Base interactions energy: -189.688 where: short stacking energy: -84.005 Base-Backbone interact. energy: -1.093 local terms energy: -177.920668 where: bonds (distance) C4'-P energy: -62.032 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: 13.436 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -912.920128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.920128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.920128 (E_RNA) where: Base-Base interactions energy: -533.268 where: short stacking energy: -240.711 Base-Backbone interact. energy: -1.261 local terms energy: -306.391031 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -68.254 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -859.745379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.945379 (E_RNA) where: Base-Base interactions energy: -489.983 where: short stacking energy: -231.663 Base-Backbone interact. energy: 1.879 local terms energy: -297.841012 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -893.564914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.564914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.964914 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -225.729 Base-Backbone interact. energy: -2.364 local terms energy: -278.282871 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -680.340727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.340727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.940727 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -193.188 Base-Backbone interact. energy: -0.704 local terms energy: -268.136325 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -752.660111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.660111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.060111 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.250 local terms energy: -250.650084 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -72.600 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -560.289418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.289418 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -158.949 Base-Backbone interact. energy: -2.232 local terms energy: -233.436054 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -679.519157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.519157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519157 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -172.048 Base-Backbone interact. energy: -1.868 local terms energy: -234.479924 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -509.327317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.327317 (E_RNA) where: Base-Base interactions energy: -276.284 where: short stacking energy: -144.923 Base-Backbone interact. energy: 3.615 local terms energy: -200.658432 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -465.428635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.428635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228635 (E_RNA) where: Base-Base interactions energy: -238.134 where: short stacking energy: -136.152 Base-Backbone interact. energy: 1.642 local terms energy: -212.735834 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -420.165455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.565455 (E_RNA) where: Base-Base interactions energy: -168.047 where: short stacking energy: -82.305 Base-Backbone interact. energy: 0.958 local terms energy: -195.476722 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -925.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.312463 (E_RNA) where: Base-Base interactions energy: -554.909 where: short stacking energy: -232.276 Base-Backbone interact. energy: -1.781 local terms energy: -293.622283 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -937.911134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.911134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.111134 (E_RNA) where: Base-Base interactions energy: -533.257 where: short stacking energy: -235.062 Base-Backbone interact. energy: 0.952 local terms energy: -304.805682 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -73.221 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -832.259813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.259813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.459813 (E_RNA) where: Base-Base interactions energy: -479.640 where: short stacking energy: -208.245 Base-Backbone interact. energy: -1.708 local terms energy: -277.112042 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -828.715847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.715847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.915847 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -214.214 Base-Backbone interact. energy: 0.429 local terms energy: -281.730197 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -663.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331011 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -179.139 Base-Backbone interact. energy: 1.442 local terms energy: -248.627877 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -700.516531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.516531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.316531 (E_RNA) where: Base-Base interactions energy: -346.546 where: short stacking energy: -154.180 Base-Backbone interact. energy: -1.795 local terms energy: -263.975018 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -72.643 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -560.083796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.083796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683796 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -145.739 Base-Backbone interact. energy: -1.538 local terms energy: -242.074934 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -604.411858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811858 (E_RNA) where: Base-Base interactions energy: -322.504 where: short stacking energy: -148.683 Base-Backbone interact. energy: 0.869 local terms energy: -225.176701 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -526.500666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500666 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -121.601 Base-Backbone interact. energy: 1.228 local terms energy: -206.417250 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -505.130436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.130436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.330436 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -101.346 Base-Backbone interact. energy: -1.270 local terms energy: -223.507422 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -975.807808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.807808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.407808 (E_RNA) where: Base-Base interactions energy: -549.953 where: short stacking energy: -247.908 Base-Backbone interact. energy: -0.008 local terms energy: -321.446616 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -963.723518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.723518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.723518 (E_RNA) where: Base-Base interactions energy: -588.007 where: short stacking energy: -242.147 Base-Backbone interact. energy: -3.570 local terms energy: -282.145828 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -909.948066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.948066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.948066 (E_RNA) where: Base-Base interactions energy: -495.419 where: short stacking energy: -230.835 Base-Backbone interact. energy: 0.466 local terms energy: -288.994069 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -69.130 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -815.738692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.738692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.938692 (E_RNA) where: Base-Base interactions energy: -470.651 where: short stacking energy: -215.640 Base-Backbone interact. energy: 4.003 local terms energy: -275.290991 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -797.865720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.865720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.865720 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -188.594 Base-Backbone interact. energy: -0.840 local terms energy: -247.001025 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -655.681048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281048 (E_RNA) where: Base-Base interactions energy: -342.745 where: short stacking energy: -184.320 Base-Backbone interact. energy: -0.108 local terms energy: -253.428839 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -664.655706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.655706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855706 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -170.920 Base-Backbone interact. energy: -2.344 local terms energy: -228.935089 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -546.470396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270396 (E_RNA) where: Base-Base interactions energy: -299.629 where: short stacking energy: -158.393 Base-Backbone interact. energy: -2.496 local terms energy: -210.145051 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -648.514977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.514977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914977 (E_RNA) where: Base-Base interactions energy: -351.736 where: short stacking energy: -152.610 Base-Backbone interact. energy: 0.773 local terms energy: -212.952368 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -515.194263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.194263 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -107.675 Base-Backbone interact. energy: -1.634 local terms energy: -186.920051 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1000.991330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.991330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.791330 (E_RNA) where: Base-Base interactions energy: -552.574 where: short stacking energy: -272.530 Base-Backbone interact. energy: -0.110 local terms energy: -342.107334 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -988.584764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.584764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.584764 (E_RNA) where: Base-Base interactions energy: -614.824 where: short stacking energy: -241.105 Base-Backbone interact. energy: -1.586 local terms energy: -282.174748 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -984.644516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.644516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.644516 (E_RNA) where: Base-Base interactions energy: -555.173 where: short stacking energy: -245.279 Base-Backbone interact. energy: -2.121 local terms energy: -301.349889 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -70.576 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -851.115345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.115345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.715345 (E_RNA) where: Base-Base interactions energy: -470.074 where: short stacking energy: -214.441 Base-Backbone interact. energy: -1.135 local terms energy: -275.506366 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -739.265225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.265225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.065225 (E_RNA) where: Base-Base interactions energy: -404.313 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.714 local terms energy: -273.038068 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -753.251153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.251153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.851153 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -196.987 Base-Backbone interact. energy: -2.381 local terms energy: -240.108790 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -620.970286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.970286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970286 (E_RNA) where: Base-Base interactions energy: -332.409 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.626 local terms energy: -215.935061 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -805.359611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.359611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.559611 (E_RNA) where: Base-Base interactions energy: -456.078 where: short stacking energy: -179.756 Base-Backbone interact. energy: -1.972 local terms energy: -228.509709 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -526.120178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520178 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.031 local terms energy: -196.713363 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -624.820367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.820367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.820367 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -134.586 Base-Backbone interact. energy: -2.814 local terms energy: -205.425788 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1067.570134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.570134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.370134 (E_RNA) where: Base-Base interactions energy: -682.541 where: short stacking energy: -259.180 Base-Backbone interact. energy: -1.048 local terms energy: -295.781302 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -972.542007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.542007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.542007 (E_RNA) where: Base-Base interactions energy: -553.058 where: short stacking energy: -262.190 Base-Backbone interact. energy: -0.276 local terms energy: -311.208314 where: bonds (distance) C4'-P energy: -72.655 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1032.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.564798 (E_RNA) where: Base-Base interactions energy: -608.437 where: short stacking energy: -270.526 Base-Backbone interact. energy: 4.756 local terms energy: -306.884095 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -906.010261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.010261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.410261 (E_RNA) where: Base-Base interactions energy: -508.343 where: short stacking energy: -226.376 Base-Backbone interact. energy: -1.304 local terms energy: -284.763011 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -787.491286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.491286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.091286 (E_RNA) where: Base-Base interactions energy: -449.008 where: short stacking energy: -221.947 Base-Backbone interact. energy: -1.805 local terms energy: -259.278908 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -725.531497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.531497 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -181.989 Base-Backbone interact. energy: -1.003 local terms energy: -245.587083 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -898.395455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.395455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.995455 (E_RNA) where: Base-Base interactions energy: -488.009 where: short stacking energy: -174.384 Base-Backbone interact. energy: -1.505 local terms energy: -250.481577 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -647.369589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.369589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169589 (E_RNA) where: Base-Base interactions energy: -342.698 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.650 local terms energy: -224.821882 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -745.833256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.833256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.233256 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -173.746 Base-Backbone interact. energy: -1.939 local terms energy: -233.776720 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -590.904064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.904064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.104064 (E_RNA) where: Base-Base interactions energy: -289.007 where: short stacking energy: -140.753 Base-Backbone interact. energy: 4.337 local terms energy: -214.433248 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1092.793678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.793678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.393678 (E_RNA) where: Base-Base interactions energy: -695.431 where: short stacking energy: -239.283 Base-Backbone interact. energy: -2.906 local terms energy: -299.056250 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1028.500012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.500012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.900012 (E_RNA) where: Base-Base interactions energy: -586.443 where: short stacking energy: -267.233 Base-Backbone interact. energy: 1.831 local terms energy: -314.287873 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -944.007914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.007914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.407914 (E_RNA) where: Base-Base interactions energy: -516.797 where: short stacking energy: -238.284 Base-Backbone interact. energy: -1.299 local terms energy: -314.311791 where: bonds (distance) C4'-P energy: -69.924 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -941.316043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.316043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.516043 (E_RNA) where: Base-Base interactions energy: -551.042 where: short stacking energy: -241.584 Base-Backbone interact. energy: 1.276 local terms energy: -281.750005 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -68.303 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -817.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.545176 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -186.585 Base-Backbone interact. energy: -0.380 local terms energy: -248.414205 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -930.522189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.522189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.722189 (E_RNA) where: Base-Base interactions energy: -513.016 where: short stacking energy: -188.711 Base-Backbone interact. energy: -1.165 local terms energy: -261.541754 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -699.966630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.966630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566630 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -172.598 Base-Backbone interact. energy: 1.405 local terms energy: -241.762793 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -849.537793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.537793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.937793 (E_RNA) where: Base-Base interactions energy: -460.709 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.320 local terms energy: -258.909297 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -654.365459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.365459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965459 (E_RNA) where: Base-Base interactions energy: -319.199 where: short stacking energy: -164.197 Base-Backbone interact. energy: -1.621 local terms energy: -256.145238 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -634.323123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.323123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.523123 (E_RNA) where: Base-Base interactions energy: -323.430 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.302 local terms energy: -209.791161 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1068.921113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.921113 (E_RNA) where: Base-Base interactions energy: -679.168 where: short stacking energy: -256.350 Base-Backbone interact. energy: 0.769 local terms energy: -300.521781 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1052.781276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.781276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.181276 (E_RNA) where: Base-Base interactions energy: -585.696 where: short stacking energy: -272.925 Base-Backbone interact. energy: -1.223 local terms energy: -336.261619 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -76.257 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -72.655 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -950.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.321742 (E_RNA) where: Base-Base interactions energy: -535.471 where: short stacking energy: -248.491 Base-Backbone interact. energy: -1.403 local terms energy: -312.447738 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -71.112 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -889.265936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.265936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.865936 (E_RNA) where: Base-Base interactions energy: -498.191 where: short stacking energy: -210.914 Base-Backbone interact. energy: -0.592 local terms energy: -277.082605 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1062.011513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.011513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.411513 (E_RNA) where: Base-Base interactions energy: -606.025 where: short stacking energy: -252.398 Base-Backbone interact. energy: -0.823 local terms energy: -298.563065 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -877.841766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.841766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.241766 (E_RNA) where: Base-Base interactions energy: -512.050 where: short stacking energy: -203.059 Base-Backbone interact. energy: -1.164 local terms energy: -262.028244 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -972.219281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.219281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.019281 (E_RNA) where: Base-Base interactions energy: -560.951 where: short stacking energy: -252.842 Base-Backbone interact. energy: -1.478 local terms energy: -267.590546 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -670.630546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.630546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830546 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -162.964 Base-Backbone interact. energy: 2.402 local terms energy: -230.077125 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -732.047569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.047569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447569 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.760 local terms energy: -203.298696 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -666.982958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.982958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182958 (E_RNA) where: Base-Base interactions energy: -340.977 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.030 local terms energy: -243.175238 where: bonds (distance) C4'-P energy: -69.285 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1071.158057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.158057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.558057 (E_RNA) where: Base-Base interactions energy: -672.617 where: short stacking energy: -273.676 Base-Backbone interact. energy: -1.151 local terms energy: -303.790105 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1040.214277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.214277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.814277 (E_RNA) where: Base-Base interactions energy: -618.458 where: short stacking energy: -254.249 Base-Backbone interact. energy: -2.071 local terms energy: -297.285905 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -68.906 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1000.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.532120 (E_RNA) where: Base-Base interactions energy: -563.732 where: short stacking energy: -250.745 Base-Backbone interact. energy: -0.857 local terms energy: -325.942867 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1098.319511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.319511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.519511 (E_RNA) where: Base-Base interactions energy: -638.532 where: short stacking energy: -277.429 Base-Backbone interact. energy: -1.860 local terms energy: -294.126669 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -908.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.154539 (E_RNA) where: Base-Base interactions energy: -503.180 where: short stacking energy: -228.963 Base-Backbone interact. energy: -0.397 local terms energy: -282.577151 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -983.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.586402 (E_RNA) where: Base-Base interactions energy: -553.092 where: short stacking energy: -236.375 Base-Backbone interact. energy: -1.036 local terms energy: -289.458788 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -943.402692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.402692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.402692 (E_RNA) where: Base-Base interactions energy: -552.631 where: short stacking energy: -228.469 Base-Backbone interact. energy: -0.382 local terms energy: -273.389776 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -788.597930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.597930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.597930 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -200.683 Base-Backbone interact. energy: -0.085 local terms energy: -257.920575 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -709.156733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.156733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.556733 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -171.010 Base-Backbone interact. energy: 1.944 local terms energy: -240.577037 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -659.593951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.593951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993951 (E_RNA) where: Base-Base interactions energy: -348.141 where: short stacking energy: -158.606 Base-Backbone interact. energy: -1.863 local terms energy: -224.990273 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1109.140571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.140571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.340571 (E_RNA) where: Base-Base interactions energy: -658.020 where: short stacking energy: -305.601 Base-Backbone interact. energy: -0.068 local terms energy: -323.252521 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1070.461453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.461453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.461453 (E_RNA) where: Base-Base interactions energy: -681.086 where: short stacking energy: -263.047 Base-Backbone interact. energy: 0.973 local terms energy: -300.348173 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1095.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.588478 (E_RNA) where: Base-Base interactions energy: -626.111 where: short stacking energy: -265.130 Base-Backbone interact. energy: -1.985 local terms energy: -305.492663 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -923.425303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.425303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.825303 (E_RNA) where: Base-Base interactions energy: -545.287 where: short stacking energy: -252.717 Base-Backbone interact. energy: 1.137 local terms energy: -276.675392 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -63.443 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1054.088824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.088824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.888824 (E_RNA) where: Base-Base interactions energy: -609.994 where: short stacking energy: -267.140 Base-Backbone interact. energy: -2.503 local terms energy: -299.392428 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -918.187712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.187712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.787712 (E_RNA) where: Base-Base interactions energy: -516.322 where: short stacking energy: -215.840 Base-Backbone interact. energy: -1.099 local terms energy: -260.367449 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -902.132797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.932797 (E_RNA) where: Base-Base interactions energy: -540.584 where: short stacking energy: -213.653 Base-Backbone interact. energy: 0.235 local terms energy: -237.583536 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -799.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.745629 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -188.315 Base-Backbone interact. energy: -0.161 local terms energy: -239.033392 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -689.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750972 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -178.199 Base-Backbone interact. energy: 0.411 local terms energy: -224.855467 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -627.463705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.463705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663705 (E_RNA) where: Base-Base interactions energy: -326.202 where: short stacking energy: -128.762 Base-Backbone interact. energy: 2.371 local terms energy: -220.833181 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1139.818540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.818540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.218540 (E_RNA) where: Base-Base interactions energy: -675.305 where: short stacking energy: -275.621 Base-Backbone interact. energy: -2.112 local terms energy: -332.802128 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1144.100941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.100941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.700941 (E_RNA) where: Base-Base interactions energy: -660.610 where: short stacking energy: -288.906 Base-Backbone interact. energy: -0.897 local terms energy: -315.193379 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1025.113127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.113127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.513127 (E_RNA) where: Base-Base interactions energy: -626.432 where: short stacking energy: -242.243 Base-Backbone interact. energy: -1.331 local terms energy: -303.750473 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1078.460008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.460008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.060008 (E_RNA) where: Base-Base interactions energy: -625.377 where: short stacking energy: -280.968 Base-Backbone interact. energy: -0.296 local terms energy: -312.387388 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -864.515924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.515924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.115924 (E_RNA) where: Base-Base interactions energy: -486.798 where: short stacking energy: -210.331 Base-Backbone interact. energy: -0.609 local terms energy: -272.709229 where: bonds (distance) C4'-P energy: -60.998 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -921.560370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.560370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.960370 (E_RNA) where: Base-Base interactions energy: -554.123 where: short stacking energy: -215.594 Base-Backbone interact. energy: -1.090 local terms energy: -245.747243 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -955.149235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.149235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.949235 (E_RNA) where: Base-Base interactions energy: -538.485 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.797 local terms energy: -273.667727 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -741.932660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.932660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.532660 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -179.042 Base-Backbone interact. energy: -0.617 local terms energy: -260.090646 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -744.012868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.012868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.212868 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -180.907 Base-Backbone interact. energy: -0.773 local terms energy: -224.743800 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -647.918538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.918538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918538 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.699 local terms energy: -209.329968 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1126.687042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.687042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.687042 (E_RNA) where: Base-Base interactions energy: -677.438 where: short stacking energy: -271.956 Base-Backbone interact. energy: -5.565 local terms energy: -317.684911 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1169.866641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.866641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.266641 (E_RNA) where: Base-Base interactions energy: -676.847 where: short stacking energy: -304.439 Base-Backbone interact. energy: -0.102 local terms energy: -327.316796 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1149.682638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.682638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.482638 (E_RNA) where: Base-Base interactions energy: -683.249 where: short stacking energy: -300.527 Base-Backbone interact. energy: -0.918 local terms energy: -323.315677 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1011.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.105656 (E_RNA) where: Base-Base interactions energy: -622.647 where: short stacking energy: -232.320 Base-Backbone interact. energy: -1.800 local terms energy: -295.658656 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -983.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.300675 (E_RNA) where: Base-Base interactions energy: -567.918 where: short stacking energy: -231.478 Base-Backbone interact. energy: -0.635 local terms energy: -294.748336 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -826.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.712364 (E_RNA) where: Base-Base interactions energy: -458.598 where: short stacking energy: -203.532 Base-Backbone interact. energy: -1.900 local terms energy: -258.214219 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -912.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.582002 (E_RNA) where: Base-Base interactions energy: -494.431 where: short stacking energy: -222.036 Base-Backbone interact. energy: 2.096 local terms energy: -278.246864 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -698.514891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.514891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.914891 (E_RNA) where: Base-Base interactions energy: -351.020 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.898 local terms energy: -261.996755 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -785.107860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.107860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.707860 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -150.584 Base-Backbone interact. energy: -1.239 local terms energy: -218.226536 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -554.498136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.898136 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -129.542 Base-Backbone interact. energy: -2.360 local terms energy: -191.132962 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1106.782173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.782173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.582173 (E_RNA) where: Base-Base interactions energy: -664.551 where: short stacking energy: -299.005 Base-Backbone interact. energy: 0.699 local terms energy: -318.730899 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1192.831138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.831138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.031138 (E_RNA) where: Base-Base interactions energy: -715.601 where: short stacking energy: -320.504 Base-Backbone interact. energy: -2.151 local terms energy: -329.279523 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -82.880 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1143.453265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.453265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.453265 (E_RNA) where: Base-Base interactions energy: -648.398 where: short stacking energy: -281.422 Base-Backbone interact. energy: 0.109 local terms energy: -324.164154 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -73.490 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1040.410956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.410956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.410956 (E_RNA) where: Base-Base interactions energy: -645.808 where: short stacking energy: -262.613 Base-Backbone interact. energy: -2.631 local terms energy: -292.971635 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -985.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.528786 (E_RNA) where: Base-Base interactions energy: -585.018 where: short stacking energy: -217.623 Base-Backbone interact. energy: 5.244 local terms energy: -268.754310 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -974.869089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.869089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.669089 (E_RNA) where: Base-Base interactions energy: -549.542 where: short stacking energy: -241.397 Base-Backbone interact. energy: -1.006 local terms energy: -282.121236 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -812.495037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.495037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.495037 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -208.286 Base-Backbone interact. energy: -1.107 local terms energy: -254.115454 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -846.864031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.864031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.664031 (E_RNA) where: Base-Base interactions energy: -465.041 where: short stacking energy: -193.822 Base-Backbone interact. energy: 1.080 local terms energy: -231.703986 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -697.833147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.833147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033147 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -168.342 Base-Backbone interact. energy: -1.320 local terms energy: -231.593842 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -606.161327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.761327 (E_RNA) where: Base-Base interactions energy: -309.903 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.466 local terms energy: -200.391536 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1227.914090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.914090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.114090 (E_RNA) where: Base-Base interactions energy: -746.512 where: short stacking energy: -316.316 Base-Backbone interact. energy: 0.123 local terms energy: -335.724822 where: bonds (distance) C4'-P energy: -75.248 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1105.812226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.812226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.412226 (E_RNA) where: Base-Base interactions energy: -656.567 where: short stacking energy: -267.757 Base-Backbone interact. energy: 0.974 local terms energy: -318.819429 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1190.827150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.827150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.827150 (E_RNA) where: Base-Base interactions energy: -688.758 where: short stacking energy: -290.475 Base-Backbone interact. energy: -1.285 local terms energy: -329.783389 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1009.585432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.585432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.585432 (E_RNA) where: Base-Base interactions energy: -605.157 where: short stacking energy: -240.034 Base-Backbone interact. energy: 5.114 local terms energy: -310.543044 where: bonds (distance) C4'-P energy: -75.445 bonds (distance) P-C4' energy: -72.764 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1013.974213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.974213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.374213 (E_RNA) where: Base-Base interactions energy: -594.852 where: short stacking energy: -235.873 Base-Backbone interact. energy: -1.986 local terms energy: -269.536970 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -984.469531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.469531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.669531 (E_RNA) where: Base-Base interactions energy: -560.773 where: short stacking energy: -242.316 Base-Backbone interact. energy: -0.854 local terms energy: -277.042369 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -899.799146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.799146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.399146 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -187.421 Base-Backbone interact. energy: 0.669 local terms energy: -271.379434 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -761.305533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.305533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.105533 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.175 local terms energy: -254.500251 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -692.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503216 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -144.771 Base-Backbone interact. energy: -1.493 local terms energy: -215.817497 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -633.618871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.618871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.218871 (E_RNA) where: Base-Base interactions energy: -318.270 where: short stacking energy: -144.869 Base-Backbone interact. energy: 2.969 local terms energy: -222.917711 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1227.831839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.831839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.031839 (E_RNA) where: Base-Base interactions energy: -759.579 where: short stacking energy: -327.561 Base-Backbone interact. energy: 4.320 local terms energy: -326.772972 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1192.075484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.075484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.475484 (E_RNA) where: Base-Base interactions energy: -701.856 where: short stacking energy: -291.340 Base-Backbone interact. energy: -0.531 local terms energy: -324.088754 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -74.467 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1089.097123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.097123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.697123 (E_RNA) where: Base-Base interactions energy: -634.910 where: short stacking energy: -262.847 Base-Backbone interact. energy: -2.608 local terms energy: -320.179046 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -59.856 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1028.838051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.838051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.638051 (E_RNA) where: Base-Base interactions energy: -611.319 where: short stacking energy: -227.172 Base-Backbone interact. energy: -0.017 local terms energy: -275.302002 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -980.167000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.167000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.567000 (E_RNA) where: Base-Base interactions energy: -596.673 where: short stacking energy: -240.451 Base-Backbone interact. energy: -3.337 local terms energy: -286.556766 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -995.633965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.633965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.033965 (E_RNA) where: Base-Base interactions energy: -592.897 where: short stacking energy: -243.751 Base-Backbone interact. energy: -0.399 local terms energy: -263.738849 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -962.247266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.247266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.047266 (E_RNA) where: Base-Base interactions energy: -520.188 where: short stacking energy: -207.560 Base-Backbone interact. energy: -0.192 local terms energy: -272.667517 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -783.466477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.466477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.266477 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -192.407 Base-Backbone interact. energy: -1.930 local terms energy: -245.568262 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -680.155097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.155097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.555097 (E_RNA) where: Base-Base interactions energy: -344.805 where: short stacking energy: -164.568 Base-Backbone interact. energy: -1.458 local terms energy: -240.291807 where: bonds (distance) C4'-P energy: -63.787 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -675.075310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.075310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275310 (E_RNA) where: Base-Base interactions energy: -344.088 where: short stacking energy: -138.282 Base-Backbone interact. energy: -2.152 local terms energy: -219.036004 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1232.698108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.698108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.498108 (E_RNA) where: Base-Base interactions energy: -739.579 where: short stacking energy: -310.503 Base-Backbone interact. energy: 0.222 local terms energy: -351.141564 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -86.564 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1177.162166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.162166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.162166 (E_RNA) where: Base-Base interactions energy: -678.931 where: short stacking energy: -284.416 Base-Backbone interact. energy: 1.052 local terms energy: -328.282334 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1066.797777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.797777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.197777 (E_RNA) where: Base-Base interactions energy: -622.005 where: short stacking energy: -230.018 Base-Backbone interact. energy: -1.170 local terms energy: -287.022592 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1035.452768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.452768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.052768 (E_RNA) where: Base-Base interactions energy: -603.434 where: short stacking energy: -261.356 Base-Backbone interact. energy: 1.603 local terms energy: -302.221836 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1097.979003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.979003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.979003 (E_RNA) where: Base-Base interactions energy: -653.519 where: short stacking energy: -268.911 Base-Backbone interact. energy: -1.856 local terms energy: -289.603425 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -925.239833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.239833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.639833 (E_RNA) where: Base-Base interactions energy: -553.376 where: short stacking energy: -238.767 Base-Backbone interact. energy: -1.215 local terms energy: -268.049046 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -971.776840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.776840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.976840 (E_RNA) where: Base-Base interactions energy: -532.413 where: short stacking energy: -228.843 Base-Backbone interact. energy: -0.797 local terms energy: -274.766525 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -786.611361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.611361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.011361 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -189.417 Base-Backbone interact. energy: -2.181 local terms energy: -236.451606 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -694.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514835 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.627 local terms energy: -208.920347 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -693.363236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.363236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363236 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -156.029 Base-Backbone interact. energy: 0.971 local terms energy: -210.584398 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1237.848273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.848273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.048273 (E_RNA) where: Base-Base interactions energy: -733.375 where: short stacking energy: -316.231 Base-Backbone interact. energy: -2.679 local terms energy: -355.994439 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -77.770 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -88.863 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1200.259798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.259798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.859798 (E_RNA) where: Base-Base interactions energy: -708.898 where: short stacking energy: -307.692 Base-Backbone interact. energy: -1.242 local terms energy: -322.719636 where: bonds (distance) C4'-P energy: -69.103 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1096.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.139181 (E_RNA) where: Base-Base interactions energy: -652.163 where: short stacking energy: -252.673 Base-Backbone interact. energy: 7.573 local terms energy: -295.549372 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1101.460335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.460335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.260335 (E_RNA) where: Base-Base interactions energy: -650.126 where: short stacking energy: -267.820 Base-Backbone interact. energy: -2.953 local terms energy: -288.181605 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1006.365497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.365497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.765497 (E_RNA) where: Base-Base interactions energy: -597.857 where: short stacking energy: -238.338 Base-Backbone interact. energy: 3.345 local terms energy: -282.253951 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -993.524913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.524913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.524913 (E_RNA) where: Base-Base interactions energy: -537.294 where: short stacking energy: -239.188 Base-Backbone interact. energy: -0.877 local terms energy: -293.354255 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -890.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.144398 (E_RNA) where: Base-Base interactions energy: -531.323 where: short stacking energy: -211.287 Base-Backbone interact. energy: -1.449 local terms energy: -255.372455 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -754.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.653336 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -181.908 Base-Backbone interact. energy: 0.335 local terms energy: -238.510813 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -733.533041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.533041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.933041 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.883 local terms energy: -224.625513 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -716.067947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.067947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867947 (E_RNA) where: Base-Base interactions energy: -386.797 where: short stacking energy: -163.095 Base-Backbone interact. energy: 2.081 local terms energy: -234.151685 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1222.980058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.980058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.780058 (E_RNA) where: Base-Base interactions energy: -749.486 where: short stacking energy: -336.913 Base-Backbone interact. energy: -0.927 local terms energy: -330.367120 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1204.778234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.778234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.578234 (E_RNA) where: Base-Base interactions energy: -692.618 where: short stacking energy: -294.984 Base-Backbone interact. energy: -2.326 local terms energy: -340.634644 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1104.507545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.507545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.907545 (E_RNA) where: Base-Base interactions energy: -631.257 where: short stacking energy: -259.080 Base-Backbone interact. energy: -2.801 local terms energy: -313.849624 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1135.077770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.077770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.477770 (E_RNA) where: Base-Base interactions energy: -647.880 where: short stacking energy: -261.692 Base-Backbone interact. energy: -1.436 local terms energy: -311.161357 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1031.961145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.961145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.361145 (E_RNA) where: Base-Base interactions energy: -565.874 where: short stacking energy: -252.309 Base-Backbone interact. energy: -0.801 local terms energy: -299.686065 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -966.749338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.749338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.349338 (E_RNA) where: Base-Base interactions energy: -554.220 where: short stacking energy: -211.115 Base-Backbone interact. energy: 1.179 local terms energy: -282.308474 where: bonds (distance) C4'-P energy: -72.376 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -879.681935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.681935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.481935 (E_RNA) where: Base-Base interactions energy: -522.579 where: short stacking energy: -205.120 Base-Backbone interact. energy: -3.913 local terms energy: -255.989300 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -766.870744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.870744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.870744 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -180.143 Base-Backbone interact. energy: -1.385 local terms energy: -227.707824 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -701.322523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.322523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722523 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -174.874 Base-Backbone interact. energy: 2.267 local terms energy: -238.886909 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -680.423420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.423420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623420 (E_RNA) where: Base-Base interactions energy: -363.548 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.736 local terms energy: -206.339040 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1235.402567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.402567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.002567 (E_RNA) where: Base-Base interactions energy: -743.930 where: short stacking energy: -321.462 Base-Backbone interact. energy: -2.317 local terms energy: -348.755195 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -70.513 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -94.205 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1182.151540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.151540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.151540 (E_RNA) where: Base-Base interactions energy: -690.648 where: short stacking energy: -287.331 Base-Backbone interact. energy: 1.219 local terms energy: -321.722594 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1108.318264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.318264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.718264 (E_RNA) where: Base-Base interactions energy: -634.255 where: short stacking energy: -255.224 Base-Backbone interact. energy: -1.872 local terms energy: -306.591705 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1096.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.994719 (E_RNA) where: Base-Base interactions energy: -607.693 where: short stacking energy: -264.977 Base-Backbone interact. energy: -0.647 local terms energy: -320.654658 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1135.652346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.652346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.652346 (E_RNA) where: Base-Base interactions energy: -679.269 where: short stacking energy: -264.441 Base-Backbone interact. energy: 1.335 local terms energy: -277.719124 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -950.594006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.594006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.794006 (E_RNA) where: Base-Base interactions energy: -539.143 where: short stacking energy: -213.958 Base-Backbone interact. energy: -1.651 local terms energy: -281.999862 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -861.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.528211 (E_RNA) where: Base-Base interactions energy: -522.268 where: short stacking energy: -184.316 Base-Backbone interact. energy: -4.228 local terms energy: -234.032145 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -72.887 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -794.219594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.219594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.619594 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -199.016 Base-Backbone interact. energy: 2.003 local terms energy: -241.329843 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -712.066568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.066568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.666568 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -176.754 Base-Backbone interact. energy: 0.038 local terms energy: -231.378009 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -671.560102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.560102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560102 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -178.630 Base-Backbone interact. energy: 2.306 local terms energy: -203.909564 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1227.525686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.525686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.125686 (E_RNA) where: Base-Base interactions energy: -730.477 where: short stacking energy: -314.775 Base-Backbone interact. energy: -1.664 local terms energy: -345.984862 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -61.390 tors. eta vs tors. theta energy: -82.479 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1257.314945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.314945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.314945 (E_RNA) where: Base-Base interactions energy: -729.452 where: short stacking energy: -328.818 Base-Backbone interact. energy: -1.820 local terms energy: -355.043605 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -52.319 tors. eta vs tors. theta energy: -96.574 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1123.006426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.006426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.606426 (E_RNA) where: Base-Base interactions energy: -662.936 where: short stacking energy: -261.862 Base-Backbone interact. energy: -0.701 local terms energy: -300.969217 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1089.395790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.395790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.395790 (E_RNA) where: Base-Base interactions energy: -639.630 where: short stacking energy: -267.967 Base-Backbone interact. energy: -0.022 local terms energy: -278.744079 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1111.257589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.257589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.257589 (E_RNA) where: Base-Base interactions energy: -646.567 where: short stacking energy: -257.969 Base-Backbone interact. energy: -0.255 local terms energy: -284.435773 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -937.817757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.817757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.417757 (E_RNA) where: Base-Base interactions energy: -545.405 where: short stacking energy: -217.012 Base-Backbone interact. energy: -0.177 local terms energy: -260.835792 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -836.937209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.937209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.737209 (E_RNA) where: Base-Base interactions energy: -458.787 where: short stacking energy: -220.900 Base-Backbone interact. energy: -0.763 local terms energy: -262.187548 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -793.381603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.581603 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -175.511 Base-Backbone interact. energy: -1.480 local terms energy: -253.506949 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -744.834217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.834217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.034217 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -189.701 Base-Backbone interact. energy: -0.984 local terms energy: -233.249610 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -681.699072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.699072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099072 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -160.744 Base-Backbone interact. energy: -1.268 local terms energy: -241.068392 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1230.944334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.944334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.544334 (E_RNA) where: Base-Base interactions energy: -733.776 where: short stacking energy: -316.372 Base-Backbone interact. energy: 2.832 local terms energy: -350.600672 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -83.011 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -87.810 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1254.529343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.529343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.529343 (E_RNA) where: Base-Base interactions energy: -729.439 where: short stacking energy: -302.647 Base-Backbone interact. energy: -0.244 local terms energy: -353.845938 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -93.093 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1132.310687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.310687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.710687 (E_RNA) where: Base-Base interactions energy: -666.858 where: short stacking energy: -260.653 Base-Backbone interact. energy: -0.516 local terms energy: -299.336971 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1153.168949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.168949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.368949 (E_RNA) where: Base-Base interactions energy: -662.693 where: short stacking energy: -267.660 Base-Backbone interact. energy: -2.380 local terms energy: -315.295734 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1096.327059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.927059 (E_RNA) where: Base-Base interactions energy: -619.195 where: short stacking energy: -270.068 Base-Backbone interact. energy: -0.634 local terms energy: -309.097599 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -980.101044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.101044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.501044 (E_RNA) where: Base-Base interactions energy: -547.480 where: short stacking energy: -234.683 Base-Backbone interact. energy: -1.494 local terms energy: -301.527724 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -75.209 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -813.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.195760 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.645 local terms energy: -278.608229 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -742.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.837829 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -185.405 Base-Backbone interact. energy: -1.490 local terms energy: -231.717099 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -773.409334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.409334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.809334 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -181.909 Base-Backbone interact. energy: -0.944 local terms energy: -241.042452 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -652.322899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.322899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322899 (E_RNA) where: Base-Base interactions energy: -354.319 where: short stacking energy: -154.747 Base-Backbone interact. energy: -3.013 local terms energy: -195.991523 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1294.099226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.099226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.299226 (E_RNA) where: Base-Base interactions energy: -756.060 where: short stacking energy: -339.725 Base-Backbone interact. energy: -1.847 local terms energy: -363.392170 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -99.774 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1194.341332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.341332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.741332 (E_RNA) where: Base-Base interactions energy: -710.157 where: short stacking energy: -287.886 Base-Backbone interact. energy: -2.512 local terms energy: -334.072191 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1223.932443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.932443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.132443 (E_RNA) where: Base-Base interactions energy: -728.049 where: short stacking energy: -306.894 Base-Backbone interact. energy: -0.129 local terms energy: -322.954430 where: bonds (distance) C4'-P energy: -65.389 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -79.443 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1103.289636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.289636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.689636 (E_RNA) where: Base-Base interactions energy: -655.496 where: short stacking energy: -247.320 Base-Backbone interact. energy: 2.214 local terms energy: -293.407005 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1010.767544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.767544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.767544 (E_RNA) where: Base-Base interactions energy: -578.380 where: short stacking energy: -249.625 Base-Backbone interact. energy: -0.633 local terms energy: -296.754381 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -73.534 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1059.343440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.343440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.743440 (E_RNA) where: Base-Base interactions energy: -599.580 where: short stacking energy: -243.556 Base-Backbone interact. energy: -0.352 local terms energy: -293.811478 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -827.977484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.777484 (E_RNA) where: Base-Base interactions energy: -460.091 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.064 local terms energy: -252.622517 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -828.514830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.514830 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -198.606 Base-Backbone interact. energy: -3.138 local terms energy: -257.589211 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -745.302064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.302064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.102064 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -183.681 Base-Backbone interact. energy: 1.588 local terms energy: -208.999647 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -637.974721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.974721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374721 (E_RNA) where: Base-Base interactions energy: -331.154 where: short stacking energy: -157.828 Base-Backbone interact. energy: 4.113 local terms energy: -217.333920 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1308.197541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.197541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.397541 (E_RNA) where: Base-Base interactions energy: -773.153 where: short stacking energy: -328.239 Base-Backbone interact. energy: -2.444 local terms energy: -359.800729 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1250.807288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.807288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.807288 (E_RNA) where: Base-Base interactions energy: -751.569 where: short stacking energy: -309.986 Base-Backbone interact. energy: -0.366 local terms energy: -318.873088 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1182.448500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.448500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.848500 (E_RNA) where: Base-Base interactions energy: -715.967 where: short stacking energy: -313.809 Base-Backbone interact. energy: 1.901 local terms energy: -329.782942 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -83.460 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1104.795364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.795364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.195364 (E_RNA) where: Base-Base interactions energy: -671.404 where: short stacking energy: -243.240 Base-Backbone interact. energy: -0.181 local terms energy: -267.610678 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -996.907393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.307393 (E_RNA) where: Base-Base interactions energy: -577.690 where: short stacking energy: -247.877 Base-Backbone interact. energy: -0.458 local terms energy: -289.159426 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -48.229 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1059.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.769959 (E_RNA) where: Base-Base interactions energy: -595.010 where: short stacking energy: -258.269 Base-Backbone interact. energy: -0.563 local terms energy: -293.195964 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -871.600239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.600239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.200239 (E_RNA) where: Base-Base interactions energy: -489.942 where: short stacking energy: -242.876 Base-Backbone interact. energy: -0.771 local terms energy: -267.486585 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -789.563839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.563839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.363839 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -183.232 Base-Backbone interact. energy: -1.555 local terms energy: -247.452657 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -740.830255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.830255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.630255 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -163.017 Base-Backbone interact. energy: -1.326 local terms energy: -243.650614 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -673.412382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.412382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212382 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -157.489 Base-Backbone interact. energy: -1.426 local terms energy: -216.432623 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: -97.200 (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: 30 Temperature: 0.900000 Total energy: -1284.930770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.930770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.330770 (E_RNA) where: Base-Base interactions energy: -741.110 where: short stacking energy: -320.090 Base-Backbone interact. energy: -1.637 local terms energy: -367.583493 where: bonds (distance) C4'-P energy: -68.429 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1239.183583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.183583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.183583 (E_RNA) where: Base-Base interactions energy: -732.284 where: short stacking energy: -309.247 Base-Backbone interact. energy: 0.607 local terms energy: -327.506837 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -84.236 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1205.557906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.557906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.757906 (E_RNA) where: Base-Base interactions energy: -726.908 where: short stacking energy: -313.920 Base-Backbone interact. energy: -0.865 local terms energy: -331.985001 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -79.720 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -88.627 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1104.540197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.540197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.140197 (E_RNA) where: Base-Base interactions energy: -666.206 where: short stacking energy: -241.079 Base-Backbone interact. energy: -1.471 local terms energy: -278.463498 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1060.386390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.786390 (E_RNA) where: Base-Base interactions energy: -593.931 where: short stacking energy: -254.553 Base-Backbone interact. energy: 0.469 local terms energy: -301.324002 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -973.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.875135 (E_RNA) where: Base-Base interactions energy: -566.980 where: short stacking energy: -229.549 Base-Backbone interact. energy: -0.230 local terms energy: -276.664797 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -824.227967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.227967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.827967 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -196.478 Base-Backbone interact. energy: -0.765 local terms energy: -275.840964 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -867.718605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.718605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.318605 (E_RNA) where: Base-Base interactions energy: -482.731 where: short stacking energy: -203.367 Base-Backbone interact. energy: -1.388 local terms energy: -243.199231 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -750.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.270475 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -174.579 Base-Backbone interact. energy: -1.794 local terms energy: -222.082468 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -657.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.191497 (E_RNA) where: Base-Base interactions energy: -332.581 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.753 local terms energy: -217.363166 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1313.560052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.560052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.560052 (E_RNA) where: Base-Base interactions energy: -771.949 where: short stacking energy: -338.949 Base-Backbone interact. energy: -1.594 local terms energy: -369.016876 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -68.558 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1212.097640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.097640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.697640 (E_RNA) where: Base-Base interactions energy: -723.638 where: short stacking energy: -313.342 Base-Backbone interact. energy: -1.519 local terms energy: -337.540913 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -73.290 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -52.737 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1223.728729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.728729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.728729 (E_RNA) where: Base-Base interactions energy: -703.572 where: short stacking energy: -284.568 Base-Backbone interact. energy: 2.224 local terms energy: -342.380609 where: bonds (distance) C4'-P energy: -71.745 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1109.479604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.479604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.679604 (E_RNA) where: Base-Base interactions energy: -664.660 where: short stacking energy: -244.431 Base-Backbone interact. energy: -2.820 local terms energy: -278.199594 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1022.358773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.358773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.358773 (E_RNA) where: Base-Base interactions energy: -556.034 where: short stacking energy: -231.053 Base-Backbone interact. energy: 1.044 local terms energy: -296.369179 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -951.728538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.728538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.928538 (E_RNA) where: Base-Base interactions energy: -560.264 where: short stacking energy: -217.525 Base-Backbone interact. energy: 1.785 local terms energy: -265.449198 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -811.968360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.968360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.568360 (E_RNA) where: Base-Base interactions energy: -453.753 where: short stacking energy: -195.728 Base-Backbone interact. energy: -0.674 local terms energy: -244.141620 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -824.334490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.534490 (E_RNA) where: Base-Base interactions energy: -462.951 where: short stacking energy: -197.529 Base-Backbone interact. energy: 2.374 local terms energy: -262.957571 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -875.504199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.504199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.704199 (E_RNA) where: Base-Base interactions energy: -475.051 where: short stacking energy: -198.715 Base-Backbone interact. energy: 0.431 local terms energy: -255.084125 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -644.255577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.255577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255577 (E_RNA) where: Base-Base interactions energy: -320.109 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.383 local terms energy: -224.763180 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1316.750205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.750205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.950205 (E_RNA) where: Base-Base interactions energy: -776.575 where: short stacking energy: -334.018 Base-Backbone interact. energy: -0.364 local terms energy: -367.011019 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1202.071895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.071895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.871895 (E_RNA) where: Base-Base interactions energy: -711.464 where: short stacking energy: -315.613 Base-Backbone interact. energy: -2.123 local terms energy: -337.284827 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -74.106 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -83.996 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1215.827047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.827047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.027047 (E_RNA) where: Base-Base interactions energy: -723.341 where: short stacking energy: -297.686 Base-Backbone interact. energy: -1.707 local terms energy: -317.979003 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1091.162316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.162316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.162316 (E_RNA) where: Base-Base interactions energy: -649.391 where: short stacking energy: -245.604 Base-Backbone interact. energy: -2.676 local terms energy: -295.095125 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1015.047234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.047234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.847234 (E_RNA) where: Base-Base interactions energy: -567.975 where: short stacking energy: -228.974 Base-Backbone interact. energy: -1.099 local terms energy: -276.773791 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -982.992305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.992305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.992305 (E_RNA) where: Base-Base interactions energy: -566.883 where: short stacking energy: -252.744 Base-Backbone interact. energy: -0.873 local terms energy: -289.236865 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -818.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.185638 (E_RNA) where: Base-Base interactions energy: -453.275 where: short stacking energy: -203.539 Base-Backbone interact. energy: 1.555 local terms energy: -251.465642 where: bonds (distance) C4'-P energy: -64.313 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -70.060 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -819.336557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.336557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.536557 (E_RNA) where: Base-Base interactions energy: -465.764 where: short stacking energy: -216.410 Base-Backbone interact. energy: -2.344 local terms energy: -250.428258 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -925.975230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.975230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.775230 (E_RNA) where: Base-Base interactions energy: -492.016 where: short stacking energy: -217.571 Base-Backbone interact. energy: 1.633 local terms energy: -275.392460 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -654.207487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.207487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.207487 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -139.101 Base-Backbone interact. energy: 2.323 local terms energy: -221.661306 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1316.641311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.641311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.241311 (E_RNA) where: Base-Base interactions energy: -783.951 where: short stacking energy: -341.176 Base-Backbone interact. energy: 0.524 local terms energy: -365.814667 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -79.383 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -103.586 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1217.168689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.168689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.568689 (E_RNA) where: Base-Base interactions energy: -726.020 where: short stacking energy: -310.236 Base-Backbone interact. energy: -1.595 local terms energy: -341.954362 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -54.882 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1208.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.042659 (E_RNA) where: Base-Base interactions energy: -711.481 where: short stacking energy: -291.308 Base-Backbone interact. energy: -1.102 local terms energy: -319.458847 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1089.067670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.067670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.067670 (E_RNA) where: Base-Base interactions energy: -606.095 where: short stacking energy: -267.881 Base-Backbone interact. energy: -0.151 local terms energy: -311.821080 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1113.084694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.084694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.284694 (E_RNA) where: Base-Base interactions energy: -680.714 where: short stacking energy: -263.336 Base-Backbone interact. energy: 0.414 local terms energy: -286.985377 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1002.449775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.449775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.049775 (E_RNA) where: Base-Base interactions energy: -563.264 where: short stacking energy: -229.645 Base-Backbone interact. energy: -3.694 local terms energy: -304.091288 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -833.049289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.049289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.449289 (E_RNA) where: Base-Base interactions energy: -474.324 where: short stacking energy: -195.646 Base-Backbone interact. energy: -0.273 local terms energy: -246.852593 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -928.585208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.585208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.585208 (E_RNA) where: Base-Base interactions energy: -505.736 where: short stacking energy: -223.401 Base-Backbone interact. energy: -0.675 local terms energy: -269.174064 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -781.059348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.059348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.659348 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -182.092 Base-Backbone interact. energy: -2.049 local terms energy: -242.184857 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -727.397842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.397842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797842 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -177.843 Base-Backbone interact. energy: -2.606 local terms energy: -227.548770 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1284.665293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.865293 (E_RNA) where: Base-Base interactions energy: -747.435 where: short stacking energy: -325.298 Base-Backbone interact. energy: -0.459 local terms energy: -363.971241 where: bonds (distance) C4'-P energy: -75.792 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -101.060 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1247.296626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.296626 (E_RNA) where: Base-Base interactions energy: -745.354 where: short stacking energy: -322.155 Base-Backbone interact. energy: -2.804 local terms energy: -346.138508 where: bonds (distance) C4'-P energy: -71.221 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -85.891 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1202.978846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.978846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.978846 (E_RNA) where: Base-Base interactions energy: -716.053 where: short stacking energy: -290.685 Base-Backbone interact. energy: -0.088 local terms energy: -306.837574 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1107.687644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.687644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.487644 (E_RNA) where: Base-Base interactions energy: -627.621 where: short stacking energy: -262.956 Base-Backbone interact. energy: 0.000 local terms energy: -310.866416 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1103.691830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.691830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.891830 (E_RNA) where: Base-Base interactions energy: -685.986 where: short stacking energy: -259.168 Base-Backbone interact. energy: 0.334 local terms energy: -272.239967 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -952.532721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.532721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.132721 (E_RNA) where: Base-Base interactions energy: -540.927 where: short stacking energy: -215.435 Base-Backbone interact. energy: 0.346 local terms energy: -280.552650 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -971.634638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.634638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.034638 (E_RNA) where: Base-Base interactions energy: -557.069 where: short stacking energy: -218.291 Base-Backbone interact. energy: -1.167 local terms energy: -256.799329 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -824.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.206831 (E_RNA) where: Base-Base interactions energy: -479.827 where: short stacking energy: -199.058 Base-Backbone interact. energy: 0.404 local terms energy: -233.783710 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -711.689775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.689775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.089775 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -166.189 Base-Backbone interact. energy: -3.054 local terms energy: -223.849411 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -691.310135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.310135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910135 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.952 local terms energy: -233.037231 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1277.432516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.432516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.432516 (E_RNA) where: Base-Base interactions energy: -759.743 where: short stacking energy: -302.016 Base-Backbone interact. energy: -2.183 local terms energy: -344.505924 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -67.592 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1227.762954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.762954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.762954 (E_RNA) where: Base-Base interactions energy: -727.006 where: short stacking energy: -275.005 Base-Backbone interact. energy: -0.816 local terms energy: -319.940974 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -69.888 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1211.913071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.913071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.313071 (E_RNA) where: Base-Base interactions energy: -740.673 where: short stacking energy: -315.246 Base-Backbone interact. energy: -2.023 local terms energy: -312.616859 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1080.207341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.207341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.407341 (E_RNA) where: Base-Base interactions energy: -619.171 where: short stacking energy: -277.943 Base-Backbone interact. energy: -1.157 local terms energy: -287.079860 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1031.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.025991 (E_RNA) where: Base-Base interactions energy: -582.328 where: short stacking energy: -215.493 Base-Backbone interact. energy: -0.685 local terms energy: -304.012713 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -72.032 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -992.401765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.601765 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -243.194 Base-Backbone interact. energy: -2.193 local terms energy: -279.695037 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -938.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.917615 (E_RNA) where: Base-Base interactions energy: -517.644 where: short stacking energy: -207.916 Base-Backbone interact. energy: -1.358 local terms energy: -289.916155 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -808.187834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.187834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.187834 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -200.217 Base-Backbone interact. energy: -1.763 local terms energy: -254.641404 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -712.790980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.790980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.390980 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -155.984 Base-Backbone interact. energy: -1.769 local terms energy: -243.562307 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -685.417133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.417133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617133 (E_RNA) where: Base-Base interactions energy: -349.323 where: short stacking energy: -138.122 Base-Backbone interact. energy: 0.074 local terms energy: -217.368309 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1297.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.846849 (E_RNA) where: Base-Base interactions energy: -775.101 where: short stacking energy: -309.674 Base-Backbone interact. energy: -1.041 local terms energy: -337.704489 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -85.290 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1258.555212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.555212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.155212 (E_RNA) where: Base-Base interactions energy: -766.219 where: short stacking energy: -307.642 Base-Backbone interact. energy: -0.899 local terms energy: -324.037566 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1214.358733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.358733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.358733 (E_RNA) where: Base-Base interactions energy: -731.760 where: short stacking energy: -314.117 Base-Backbone interact. energy: 3.153 local terms energy: -332.751588 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -84.124 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1111.868740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.868740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.868740 (E_RNA) where: Base-Base interactions energy: -624.998 where: short stacking energy: -271.249 Base-Backbone interact. energy: -0.091 local terms energy: -315.779892 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1066.779713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.779713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.779713 (E_RNA) where: Base-Base interactions energy: -608.085 where: short stacking energy: -240.626 Base-Backbone interact. energy: -3.649 local terms energy: -302.045687 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -74.691 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1014.719084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.719084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.919084 (E_RNA) where: Base-Base interactions energy: -556.913 where: short stacking energy: -240.539 Base-Backbone interact. energy: 1.358 local terms energy: -304.364201 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -54.630 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -893.124288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.124288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.524288 (E_RNA) where: Base-Base interactions energy: -509.840 where: short stacking energy: -201.986 Base-Backbone interact. energy: 0.504 local terms energy: -254.188292 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -801.309254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.309254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.909254 (E_RNA) where: Base-Base interactions energy: -460.110 where: short stacking energy: -211.102 Base-Backbone interact. energy: 1.191 local terms energy: -237.991022 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -721.988944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.988944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.988944 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -183.686 Base-Backbone interact. energy: -0.818 local terms energy: -222.073064 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -728.978900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.978900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978900 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -152.358 Base-Backbone interact. energy: 1.008 local terms energy: -237.014362 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1321.904472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.904472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.304472 (E_RNA) where: Base-Base interactions energy: -789.724 where: short stacking energy: -333.097 Base-Backbone interact. energy: -2.599 local terms energy: -345.981388 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -76.306 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1254.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.834180 (E_RNA) where: Base-Base interactions energy: -737.103 where: short stacking energy: -294.583 Base-Backbone interact. energy: -1.823 local terms energy: -338.907867 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -76.751 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -87.064 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1225.518008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.518008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.918008 (E_RNA) where: Base-Base interactions energy: -733.258 where: short stacking energy: -318.677 Base-Backbone interact. energy: -4.095 local terms energy: -331.564853 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -84.595 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1088.789103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.789103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.589103 (E_RNA) where: Base-Base interactions energy: -607.237 where: short stacking energy: -262.675 Base-Backbone interact. energy: -0.109 local terms energy: -312.243313 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -72.550 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1056.588331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.588331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.188331 (E_RNA) where: Base-Base interactions energy: -604.192 where: short stacking energy: -233.419 Base-Backbone interact. energy: -1.342 local terms energy: -292.654276 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -69.310 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1010.749452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.749452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.349452 (E_RNA) where: Base-Base interactions energy: -552.085 where: short stacking energy: -228.636 Base-Backbone interact. energy: -1.680 local terms energy: -298.584217 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -895.326854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.326854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.726854 (E_RNA) where: Base-Base interactions energy: -518.239 where: short stacking energy: -225.201 Base-Backbone interact. energy: 8.822 local terms energy: -256.309354 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -782.454486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.454486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.254486 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -188.352 Base-Backbone interact. energy: -0.401 local terms energy: -244.687401 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -706.551003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.551003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751003 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -153.155 Base-Backbone interact. energy: -1.257 local terms energy: -242.199566 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -738.274987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.274987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.474987 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -166.086 Base-Backbone interact. energy: 1.381 local terms energy: -218.946203 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1321.997714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.997714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.397714 (E_RNA) where: Base-Base interactions energy: -799.308 where: short stacking energy: -310.945 Base-Backbone interact. energy: -0.057 local terms energy: -339.032896 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -74.762 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1277.439688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.439688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.839688 (E_RNA) where: Base-Base interactions energy: -734.276 where: short stacking energy: -314.922 Base-Backbone interact. energy: -1.293 local terms energy: -367.271321 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -90.898 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1227.032156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.632156 (E_RNA) where: Base-Base interactions energy: -731.725 where: short stacking energy: -315.675 Base-Backbone interact. energy: -2.326 local terms energy: -334.581882 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1106.737445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.737445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.737445 (E_RNA) where: Base-Base interactions energy: -617.281 where: short stacking energy: -266.816 Base-Backbone interact. energy: 0.076 local terms energy: -318.532251 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1100.301718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.301718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.901718 (E_RNA) where: Base-Base interactions energy: -668.034 where: short stacking energy: -255.124 Base-Backbone interact. energy: 3.107 local terms energy: -276.975158 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1017.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.831905 (E_RNA) where: Base-Base interactions energy: -564.825 where: short stacking energy: -253.767 Base-Backbone interact. energy: 0.850 local terms energy: -296.856490 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -896.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.412794 (E_RNA) where: Base-Base interactions energy: -525.673 where: short stacking energy: -197.717 Base-Backbone interact. energy: -2.409 local terms energy: -242.330932 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -770.583849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.583849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.183849 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -194.089 Base-Backbone interact. energy: -1.449 local terms energy: -244.931262 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -764.408241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.408241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.608241 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -159.479 Base-Backbone interact. energy: 2.596 local terms energy: -232.994619 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -708.167873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.167873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367873 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -172.549 Base-Backbone interact. energy: 1.662 local terms energy: -216.429379 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1297.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.441317 (E_RNA) where: Base-Base interactions energy: -791.882 where: short stacking energy: -323.142 Base-Backbone interact. energy: 3.264 local terms energy: -324.823656 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -82.035 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1287.687320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.887320 (E_RNA) where: Base-Base interactions energy: -753.659 where: short stacking energy: -315.158 Base-Backbone interact. energy: -1.185 local terms energy: -360.042729 where: bonds (distance) C4'-P energy: -67.862 bonds (distance) P-C4' energy: -72.608 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -92.611 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1168.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.448439 (E_RNA) where: Base-Base interactions energy: -679.739 where: short stacking energy: -292.194 Base-Backbone interact. energy: -1.111 local terms energy: -329.598409 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -81.467 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1093.751589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.751589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.951589 (E_RNA) where: Base-Base interactions energy: -647.492 where: short stacking energy: -244.821 Base-Backbone interact. energy: 0.927 local terms energy: -292.386227 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -65.829 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1072.978275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.978275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.178275 (E_RNA) where: Base-Base interactions energy: -600.215 where: short stacking energy: -265.159 Base-Backbone interact. energy: 0.363 local terms energy: -300.326571 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -67.644 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1037.427350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.427350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.427350 (E_RNA) where: Base-Base interactions energy: -584.909 where: short stacking energy: -235.142 Base-Backbone interact. energy: -1.270 local terms energy: -289.248343 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -72.250 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -936.328363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.328363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.528363 (E_RNA) where: Base-Base interactions energy: -543.308 where: short stacking energy: -230.407 Base-Backbone interact. energy: -0.639 local terms energy: -264.581612 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -821.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.581181 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -194.675 Base-Backbone interact. energy: -1.686 local terms energy: -263.768977 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -751.780705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.780705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.380705 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -198.169 Base-Backbone interact. energy: 1.025 local terms energy: -228.906647 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -712.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.520846 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.274 local terms energy: -241.281153 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1287.954789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.954789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.154789 (E_RNA) where: Base-Base interactions energy: -773.921 where: short stacking energy: -330.601 Base-Backbone interact. energy: -0.766 local terms energy: -340.467624 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -93.133 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1266.691508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.691508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.691508 (E_RNA) where: Base-Base interactions energy: -751.878 where: short stacking energy: -312.931 Base-Backbone interact. energy: -1.470 local terms energy: -333.342872 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1215.028409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.228409 (E_RNA) where: Base-Base interactions energy: -727.811 where: short stacking energy: -319.685 Base-Backbone interact. energy: 2.334 local terms energy: -334.751830 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1090.570672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.570672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.770672 (E_RNA) where: Base-Base interactions energy: -637.295 where: short stacking energy: -244.863 Base-Backbone interact. energy: 6.488 local terms energy: -295.964256 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1080.773308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.773308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.173308 (E_RNA) where: Base-Base interactions energy: -615.526 where: short stacking energy: -256.188 Base-Backbone interact. energy: -2.482 local terms energy: -297.165479 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1055.293027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.093027 (E_RNA) where: Base-Base interactions energy: -588.109 where: short stacking energy: -270.157 Base-Backbone interact. energy: -1.793 local terms energy: -296.191510 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -878.444423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.444423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.844423 (E_RNA) where: Base-Base interactions energy: -498.664 where: short stacking energy: -200.750 Base-Backbone interact. energy: -0.185 local terms energy: -249.994652 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -772.275641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.275641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.275641 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -181.084 Base-Backbone interact. energy: -0.990 local terms energy: -222.911688 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -740.872233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.872233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.872233 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -177.808 Base-Backbone interact. energy: 2.221 local terms energy: -256.992246 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -697.153646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.153646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353646 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.927 local terms energy: -226.576684 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -64.788 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1308.256134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.256134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.256134 (E_RNA) where: Base-Base interactions energy: -759.255 where: short stacking energy: -330.604 Base-Backbone interact. energy: -0.636 local terms energy: -377.365409 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -77.732 flat angles P-C4'-P energy: -61.470 tors. eta vs tors. theta energy: -100.480 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1242.951551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.951551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.551551 (E_RNA) where: Base-Base interactions energy: -725.642 where: short stacking energy: -305.885 Base-Backbone interact. energy: -0.253 local terms energy: -331.656999 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -49.414 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1182.218667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.218667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.618667 (E_RNA) where: Base-Base interactions energy: -701.564 where: short stacking energy: -295.352 Base-Backbone interact. energy: 2.572 local terms energy: -326.626483 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1089.989778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.989778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.589778 (E_RNA) where: Base-Base interactions energy: -662.338 where: short stacking energy: -261.669 Base-Backbone interact. energy: -1.036 local terms energy: -277.215294 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1088.378743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.378743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.178743 (E_RNA) where: Base-Base interactions energy: -623.901 where: short stacking energy: -247.576 Base-Backbone interact. energy: -1.135 local terms energy: -303.142961 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1043.839591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.839591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.839591 (E_RNA) where: Base-Base interactions energy: -571.130 where: short stacking energy: -247.851 Base-Backbone interact. energy: -1.365 local terms energy: -300.345095 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -884.278439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.278439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.878439 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -205.212 Base-Backbone interact. energy: -0.741 local terms energy: -248.294770 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -756.627505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.627505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.227505 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -175.155 Base-Backbone interact. energy: 0.830 local terms energy: -253.758966 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -743.594607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.594607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.194607 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -151.693 Base-Backbone interact. energy: -1.991 local terms energy: -241.385496 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -732.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.793741 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -196.262 Base-Backbone interact. energy: 0.375 local terms energy: -234.510361 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1304.963560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.963560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.963560 (E_RNA) where: Base-Base interactions energy: -768.509 where: short stacking energy: -339.028 Base-Backbone interact. energy: 3.403 local terms energy: -368.857695 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -96.055 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1230.297234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.297234 (E_RNA) where: Base-Base interactions energy: -724.063 where: short stacking energy: -291.687 Base-Backbone interact. energy: -2.581 local terms energy: -323.653278 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1181.404006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.404006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.004006 (E_RNA) where: Base-Base interactions energy: -704.055 where: short stacking energy: -302.081 Base-Backbone interact. energy: 0.404 local terms energy: -328.352923 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1092.152975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.152975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.952975 (E_RNA) where: Base-Base interactions energy: -646.196 where: short stacking energy: -250.702 Base-Backbone interact. energy: 2.482 local terms energy: -297.239622 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1068.299468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.299468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.699468 (E_RNA) where: Base-Base interactions energy: -610.475 where: short stacking energy: -247.477 Base-Backbone interact. energy: 0.591 local terms energy: -301.814951 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -50.167 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1058.649858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.649858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.249858 (E_RNA) where: Base-Base interactions energy: -590.933 where: short stacking energy: -249.054 Base-Backbone interact. energy: -1.726 local terms energy: -298.591090 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -912.134219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.134219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.334219 (E_RNA) where: Base-Base interactions energy: -504.251 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.774 local terms energy: -279.309569 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -777.854273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.854273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.654273 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -187.026 Base-Backbone interact. energy: -0.557 local terms energy: -249.487660 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -726.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.548957 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -168.339 Base-Backbone interact. energy: 5.898 local terms energy: -246.491730 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -710.338923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.338923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338923 (E_RNA) where: Base-Base interactions energy: -360.290 where: short stacking energy: -156.997 Base-Backbone interact. energy: 0.160 local terms energy: -242.209113 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1291.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.913406 (E_RNA) where: Base-Base interactions energy: -765.076 where: short stacking energy: -312.926 Base-Backbone interact. energy: 1.154 local terms energy: -356.991093 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1226.591369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.591369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.391369 (E_RNA) where: Base-Base interactions energy: -725.311 where: short stacking energy: -292.890 Base-Backbone interact. energy: 1.503 local terms energy: -315.583806 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1202.594250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.994250 (E_RNA) where: Base-Base interactions energy: -726.687 where: short stacking energy: -314.990 Base-Backbone interact. energy: 3.207 local terms energy: -322.514239 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -56.473 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1099.682083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.682083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.882083 (E_RNA) where: Base-Base interactions energy: -637.558 where: short stacking energy: -257.850 Base-Backbone interact. energy: -0.106 local terms energy: -307.217990 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -72.172 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1076.681214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.681214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.481214 (E_RNA) where: Base-Base interactions energy: -662.573 where: short stacking energy: -278.651 Base-Backbone interact. energy: 0.704 local terms energy: -263.611632 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1020.087103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.087103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.887103 (E_RNA) where: Base-Base interactions energy: -544.464 where: short stacking energy: -233.222 Base-Backbone interact. energy: -1.243 local terms energy: -305.179671 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -69.199 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -882.276529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.276529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.076529 (E_RNA) where: Base-Base interactions energy: -496.045 where: short stacking energy: -203.539 Base-Backbone interact. energy: -1.578 local terms energy: -260.454184 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -753.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.096208 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -184.270 Base-Backbone interact. energy: 0.671 local terms energy: -249.329674 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -714.237075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.237075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.237075 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -177.438 Base-Backbone interact. energy: 1.463 local terms energy: -224.531627 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -737.344365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.344365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.944365 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -153.456 Base-Backbone interact. energy: -1.314 local terms energy: -220.752434 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1318.101477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.101477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.501477 (E_RNA) where: Base-Base interactions energy: -788.362 where: short stacking energy: -340.020 Base-Backbone interact. energy: 1.763 local terms energy: -356.903125 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -93.557 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1245.909837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.909837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.909837 (E_RNA) where: Base-Base interactions energy: -739.086 where: short stacking energy: -293.698 Base-Backbone interact. energy: -0.954 local terms energy: -325.869708 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1210.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.765114 (E_RNA) where: Base-Base interactions energy: -730.592 where: short stacking energy: -326.029 Base-Backbone interact. energy: -2.016 local terms energy: -319.156930 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -72.984 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -85.379 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1142.482051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.482051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.282051 (E_RNA) where: Base-Base interactions energy: -667.504 where: short stacking energy: -277.419 Base-Backbone interact. energy: -1.505 local terms energy: -313.272846 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1049.709745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.709745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.709745 (E_RNA) where: Base-Base interactions energy: -627.173 where: short stacking energy: -251.295 Base-Backbone interact. energy: -3.072 local terms energy: -266.464539 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -996.773228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.773228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.773228 (E_RNA) where: Base-Base interactions energy: -568.213 where: short stacking energy: -246.018 Base-Backbone interact. energy: -3.007 local terms energy: -254.553083 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -880.407012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.407012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.807012 (E_RNA) where: Base-Base interactions energy: -485.727 where: short stacking energy: -208.544 Base-Backbone interact. energy: -0.954 local terms energy: -264.125994 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -767.807603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.807603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.407603 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -193.047 Base-Backbone interact. energy: -1.426 local terms energy: -245.574701 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -779.110297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.110297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.310297 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -183.793 Base-Backbone interact. energy: 0.297 local terms energy: -234.974328 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -695.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417270 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.710 local terms energy: -230.343498 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1302.710647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.710647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.910647 (E_RNA) where: Base-Base interactions energy: -784.239 where: short stacking energy: -352.403 Base-Backbone interact. energy: -0.473 local terms energy: -345.198449 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -99.903 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1242.603430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.603430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.003430 (E_RNA) where: Base-Base interactions energy: -762.731 where: short stacking energy: -350.856 Base-Backbone interact. energy: 0.396 local terms energy: -323.667962 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1231.996212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.996212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.796212 (E_RNA) where: Base-Base interactions energy: -727.897 where: short stacking energy: -284.997 Base-Backbone interact. energy: -1.633 local terms energy: -315.266724 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1151.880904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.880904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.680904 (E_RNA) where: Base-Base interactions energy: -667.062 where: short stacking energy: -282.741 Base-Backbone interact. energy: -0.978 local terms energy: -323.640790 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1070.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.541222 (E_RNA) where: Base-Base interactions energy: -633.138 where: short stacking energy: -250.795 Base-Backbone interact. energy: 2.511 local terms energy: -282.914384 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1035.832989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.832989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.832989 (E_RNA) where: Base-Base interactions energy: -577.865 where: short stacking energy: -247.491 Base-Backbone interact. energy: 0.224 local terms energy: -287.191064 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -919.241606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.241606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.441606 (E_RNA) where: Base-Base interactions energy: -508.434 where: short stacking energy: -199.689 Base-Backbone interact. energy: 0.154 local terms energy: -283.162095 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -789.481401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.481401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.681401 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -200.302 Base-Backbone interact. energy: -2.231 local terms energy: -232.469306 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -760.281044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.281044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.081044 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.968 local terms energy: -234.901772 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -687.138075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.138075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138075 (E_RNA) where: Base-Base interactions energy: -356.971 where: short stacking energy: -156.162 Base-Backbone interact. energy: -1.303 local terms energy: -229.864105 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1301.996593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.996593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.796593 (E_RNA) where: Base-Base interactions energy: -772.548 where: short stacking energy: -335.255 Base-Backbone interact. energy: -1.670 local terms energy: -358.579017 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -68.337 flat angles C4'-P-C4' energy: -80.457 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -92.870 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1215.188087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.188087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.788087 (E_RNA) where: Base-Base interactions energy: -711.014 where: short stacking energy: -311.467 Base-Backbone interact. energy: -0.696 local terms energy: -345.077451 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -66.995 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -85.676 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1230.273631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.273631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.673631 (E_RNA) where: Base-Base interactions energy: -734.547 where: short stacking energy: -290.058 Base-Backbone interact. energy: 2.492 local terms energy: -314.618639 where: bonds (distance) C4'-P energy: -66.107 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1159.789650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.789650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.789650 (E_RNA) where: Base-Base interactions energy: -669.563 where: short stacking energy: -265.264 Base-Backbone interact. energy: -1.580 local terms energy: -326.647305 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -84.293 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1103.734848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.734848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.734848 (E_RNA) where: Base-Base interactions energy: -661.528 where: short stacking energy: -265.608 Base-Backbone interact. energy: -1.965 local terms energy: -287.241559 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1047.705278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.705278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.305278 (E_RNA) where: Base-Base interactions energy: -615.692 where: short stacking energy: -243.851 Base-Backbone interact. energy: 3.429 local terms energy: -268.041920 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -915.815594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.815594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.015594 (E_RNA) where: Base-Base interactions energy: -539.422 where: short stacking energy: -221.971 Base-Backbone interact. energy: -2.597 local terms energy: -245.995822 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -775.076041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.076041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.476041 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -177.933 Base-Backbone interact. energy: -1.769 local terms energy: -232.851344 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -729.315609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.315609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.515609 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.234 local terms energy: -219.902354 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -690.475870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.475870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875870 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -143.130 Base-Backbone interact. energy: 0.596 local terms energy: -217.090349 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1288.611781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.611781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.811781 (E_RNA) where: Base-Base interactions energy: -771.817 where: short stacking energy: -328.755 Base-Backbone interact. energy: -1.851 local terms energy: -342.143413 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -93.123 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1249.103424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.103424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.503424 (E_RNA) where: Base-Base interactions energy: -736.414 where: short stacking energy: -293.545 Base-Backbone interact. energy: -1.018 local terms energy: -328.072010 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1203.206182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.206182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.806182 (E_RNA) where: Base-Base interactions energy: -703.363 where: short stacking energy: -317.476 Base-Backbone interact. energy: -0.863 local terms energy: -340.579777 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -91.793 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1173.972339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.972339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.972339 (E_RNA) where: Base-Base interactions energy: -680.078 where: short stacking energy: -285.273 Base-Backbone interact. energy: 1.752 local terms energy: -333.646432 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1096.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.510543 (E_RNA) where: Base-Base interactions energy: -635.535 where: short stacking energy: -252.001 Base-Backbone interact. energy: -2.885 local terms energy: -300.091066 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1046.378565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.378565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.378565 (E_RNA) where: Base-Base interactions energy: -584.957 where: short stacking energy: -235.034 Base-Backbone interact. energy: 3.054 local terms energy: -293.475312 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -904.291105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.291105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.491105 (E_RNA) where: Base-Base interactions energy: -506.563 where: short stacking energy: -211.614 Base-Backbone interact. energy: -0.091 local terms energy: -269.836725 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -785.779159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.779159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.779159 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -182.592 Base-Backbone interact. energy: 0.542 local terms energy: -239.460755 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -743.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.913951 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -191.557 Base-Backbone interact. energy: -2.170 local terms energy: -232.114571 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -724.916637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.916637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.316637 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -148.678 Base-Backbone interact. energy: -1.006 local terms energy: -231.772592 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -73.004 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1310.415513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.415513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.615513 (E_RNA) where: Base-Base interactions energy: -772.041 where: short stacking energy: -337.765 Base-Backbone interact. energy: -0.953 local terms energy: -364.622228 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -83.305 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -94.231 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1266.224113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.224113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.824113 (E_RNA) where: Base-Base interactions energy: -748.576 where: short stacking energy: -291.817 Base-Backbone interact. energy: -0.593 local terms energy: -331.655536 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1217.291254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.291254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.891254 (E_RNA) where: Base-Base interactions energy: -720.210 where: short stacking energy: -300.454 Base-Backbone interact. energy: -0.765 local terms energy: -337.916624 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -78.867 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -97.251 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1162.192985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.192985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.792985 (E_RNA) where: Base-Base interactions energy: -690.030 where: short stacking energy: -279.312 Base-Backbone interact. energy: -3.954 local terms energy: -309.809071 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -74.277 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1116.779482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.779482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.379482 (E_RNA) where: Base-Base interactions energy: -671.664 where: short stacking energy: -263.477 Base-Backbone interact. energy: 2.683 local terms energy: -289.399201 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1053.095860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.095860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.895860 (E_RNA) where: Base-Base interactions energy: -580.121 where: short stacking energy: -251.675 Base-Backbone interact. energy: -0.677 local terms energy: -303.096971 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -902.594976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.594976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.994976 (E_RNA) where: Base-Base interactions energy: -497.415 where: short stacking energy: -214.469 Base-Backbone interact. energy: -1.874 local terms energy: -273.706444 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -786.262880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.262880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.062880 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -192.493 Base-Backbone interact. energy: 0.152 local terms energy: -238.928754 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -759.150374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.150374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.350374 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.899 local terms energy: -251.867681 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -725.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.460234 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.736 local terms energy: -220.331145 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: -97.200 (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: 49 Temperature: 0.900000 Total energy: -1304.614702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.614702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.614702 (E_RNA) where: Base-Base interactions energy: -769.160 where: short stacking energy: -322.741 Base-Backbone interact. energy: 0.056 local terms energy: -364.509999 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -76.617 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -93.207 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1250.080864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.080864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.680864 (E_RNA) where: Base-Base interactions energy: -741.881 where: short stacking energy: -298.871 Base-Backbone interact. energy: -3.707 local terms energy: -346.092777 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1238.300960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.300960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.100960 (E_RNA) where: Base-Base interactions energy: -742.250 where: short stacking energy: -290.199 Base-Backbone interact. energy: -1.610 local terms energy: -307.240482 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1175.351385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.951385 (E_RNA) where: Base-Base interactions energy: -684.057 where: short stacking energy: -297.433 Base-Backbone interact. energy: -2.299 local terms energy: -330.595497 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1125.098415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.098415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.698415 (E_RNA) where: Base-Base interactions energy: -684.256 where: short stacking energy: -267.151 Base-Backbone interact. energy: -1.239 local terms energy: -281.203510 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1048.451502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.451502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.451502 (E_RNA) where: Base-Base interactions energy: -590.261 where: short stacking energy: -259.626 Base-Backbone interact. energy: -0.089 local terms energy: -287.101518 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -900.285896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.285896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.085896 (E_RNA) where: Base-Base interactions energy: -503.789 where: short stacking energy: -219.381 Base-Backbone interact. energy: -2.090 local terms energy: -261.206123 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -835.458621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.458621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.658621 (E_RNA) where: Base-Base interactions energy: -448.781 where: short stacking energy: -196.834 Base-Backbone interact. energy: -1.969 local terms energy: -256.907773 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -756.814584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.814584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.414584 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.547 local terms energy: -250.917326 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -704.992070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.992070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992070 (E_RNA) where: Base-Base interactions energy: -372.834 where: short stacking energy: -170.528 Base-Backbone interact. energy: 0.201 local terms energy: -233.358844 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1320.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.830484 (E_RNA) where: Base-Base interactions energy: -785.096 where: short stacking energy: -335.043 Base-Backbone interact. energy: -0.601 local terms energy: -365.133261 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -60.170 tors. eta vs tors. theta energy: -90.386 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1273.711229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.711229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.511229 (E_RNA) where: Base-Base interactions energy: -754.060 where: short stacking energy: -321.313 Base-Backbone interact. energy: -0.063 local terms energy: -359.387869 where: bonds (distance) C4'-P energy: -74.779 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -91.363 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1201.721681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.721681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.321681 (E_RNA) where: Base-Base interactions energy: -696.262 where: short stacking energy: -316.409 Base-Backbone interact. energy: -1.285 local terms energy: -345.774876 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1201.763132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.763132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.163132 (E_RNA) where: Base-Base interactions energy: -712.264 where: short stacking energy: -287.751 Base-Backbone interact. energy: -2.139 local terms energy: -303.759991 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1070.818097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.818097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.218097 (E_RNA) where: Base-Base interactions energy: -598.563 where: short stacking energy: -256.602 Base-Backbone interact. energy: 1.414 local terms energy: -308.069499 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1060.691492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.691492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.091492 (E_RNA) where: Base-Base interactions energy: -666.609 where: short stacking energy: -264.464 Base-Backbone interact. energy: 5.039 local terms energy: -251.520726 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -868.415701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.415701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.615701 (E_RNA) where: Base-Base interactions energy: -460.515 where: short stacking energy: -192.464 Base-Backbone interact. energy: -1.153 local terms energy: -269.946842 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -865.582212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.582212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.382212 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -212.118 Base-Backbone interact. energy: -0.324 local terms energy: -245.744525 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -750.369762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.369762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.969762 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -195.919 Base-Backbone interact. energy: 0.628 local terms energy: -249.233745 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -718.809812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.809812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.009812 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -178.524 Base-Backbone interact. energy: -1.784 local terms energy: -215.004980 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1311.404545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.404545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.604545 (E_RNA) where: Base-Base interactions energy: -780.743 where: short stacking energy: -331.837 Base-Backbone interact. energy: -0.927 local terms energy: -356.935026 where: bonds (distance) C4'-P energy: -61.548 bonds (distance) P-C4' energy: -75.372 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1244.474359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.474359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.074359 (E_RNA) where: Base-Base interactions energy: -743.943 where: short stacking energy: -301.013 Base-Backbone interact. energy: 0.093 local terms energy: -342.224565 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1206.843556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.843556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.043556 (E_RNA) where: Base-Base interactions energy: -738.170 where: short stacking energy: -315.015 Base-Backbone interact. energy: 2.456 local terms energy: -316.329221 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -80.864 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1219.540129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.540129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.940129 (E_RNA) where: Base-Base interactions energy: -718.385 where: short stacking energy: -267.666 Base-Backbone interact. energy: -0.961 local terms energy: -316.593806 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1082.560240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.560240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.360240 (E_RNA) where: Base-Base interactions energy: -597.574 where: short stacking energy: -258.784 Base-Backbone interact. energy: -0.719 local terms energy: -315.067339 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -71.571 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1033.728131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.728131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.128131 (E_RNA) where: Base-Base interactions energy: -609.613 where: short stacking energy: -224.209 Base-Backbone interact. energy: 1.952 local terms energy: -269.467358 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -870.088809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.088809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.688809 (E_RNA) where: Base-Base interactions energy: -482.795 where: short stacking energy: -198.994 Base-Backbone interact. energy: 2.067 local terms energy: -266.960551 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -844.383423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.383423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.783423 (E_RNA) where: Base-Base interactions energy: -462.175 where: short stacking energy: -202.481 Base-Backbone interact. energy: -1.681 local terms energy: -250.926898 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -743.930447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.930447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.530447 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -163.425 Base-Backbone interact. energy: -1.117 local terms energy: -231.108195 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -693.504841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.504841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504841 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.169 local terms energy: -227.432543 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1317.083439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.083439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.883439 (E_RNA) where: Base-Base interactions energy: -774.097 where: short stacking energy: -338.004 Base-Backbone interact. energy: -1.544 local terms energy: -372.241585 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -80.917 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -91.365 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1242.236884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.236884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.236884 (E_RNA) where: Base-Base interactions energy: -745.357 where: short stacking energy: -306.612 Base-Backbone interact. energy: -0.204 local terms energy: -334.675442 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -78.590 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -83.181 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1218.907893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.907893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.507893 (E_RNA) where: Base-Base interactions energy: -731.401 where: short stacking energy: -305.636 Base-Backbone interact. energy: 0.062 local terms energy: -329.168741 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -81.767 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1174.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.499363 (E_RNA) where: Base-Base interactions energy: -685.332 where: short stacking energy: -263.116 Base-Backbone interact. energy: 1.901 local terms energy: -306.068604 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1090.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.613166 (E_RNA) where: Base-Base interactions energy: -643.459 where: short stacking energy: -254.995 Base-Backbone interact. energy: -0.311 local terms energy: -291.842701 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1021.616574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.616574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.216574 (E_RNA) where: Base-Base interactions energy: -548.507 where: short stacking energy: -233.105 Base-Backbone interact. energy: -0.169 local terms energy: -305.540657 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -856.583712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.583712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.383712 (E_RNA) where: Base-Base interactions energy: -461.509 where: short stacking energy: -209.475 Base-Backbone interact. energy: -0.814 local terms energy: -261.061087 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -839.747874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.747874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.747874 (E_RNA) where: Base-Base interactions energy: -473.549 where: short stacking energy: -212.322 Base-Backbone interact. energy: -1.882 local terms energy: -229.317300 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -737.803038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.803038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.403038 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -166.194 Base-Backbone interact. energy: -1.037 local terms energy: -230.508911 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -683.041822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.041822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041822 (E_RNA) where: Base-Base interactions energy: -346.734 where: short stacking energy: -155.454 Base-Backbone interact. energy: -1.074 local terms energy: -236.234225 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1298.023231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.023231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.223231 (E_RNA) where: Base-Base interactions energy: -766.302 where: short stacking energy: -335.729 Base-Backbone interact. energy: 0.230 local terms energy: -359.151776 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -82.728 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -90.146 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1232.729867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.729867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.329867 (E_RNA) where: Base-Base interactions energy: -744.640 where: short stacking energy: -337.960 Base-Backbone interact. energy: -2.576 local terms energy: -336.114672 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -69.241 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -91.241 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1198.950370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.950370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.550370 (E_RNA) where: Base-Base interactions energy: -711.121 where: short stacking energy: -298.097 Base-Backbone interact. energy: -1.702 local terms energy: -327.727492 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -75.905 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -82.911 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1153.322471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.322471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.522471 (E_RNA) where: Base-Base interactions energy: -658.746 where: short stacking energy: -268.680 Base-Backbone interact. energy: -0.724 local terms energy: -312.052213 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1093.463522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.463522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.463522 (E_RNA) where: Base-Base interactions energy: -646.780 where: short stacking energy: -261.886 Base-Backbone interact. energy: -1.677 local terms energy: -292.006332 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -65.844 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1046.962005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.962005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.162005 (E_RNA) where: Base-Base interactions energy: -572.025 where: short stacking energy: -254.404 Base-Backbone interact. energy: -1.417 local terms energy: -300.719407 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -892.464716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.464716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.464716 (E_RNA) where: Base-Base interactions energy: -498.860 where: short stacking energy: -213.790 Base-Backbone interact. energy: -0.253 local terms energy: -267.351321 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -840.267329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.267329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.067329 (E_RNA) where: Base-Base interactions energy: -473.012 where: short stacking energy: -216.219 Base-Backbone interact. energy: 1.017 local terms energy: -235.072366 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -743.721443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.721443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.321443 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -169.101 Base-Backbone interact. energy: 2.990 local terms energy: -243.101706 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -707.425220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.225220 (E_RNA) where: Base-Base interactions energy: -370.134 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.468 local terms energy: -239.623114 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: -97.200 (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: 54 Temperature: 0.900000 Total energy: -1318.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.380073 (E_RNA) where: Base-Base interactions energy: -779.970 where: short stacking energy: -346.335 Base-Backbone interact. energy: -0.923 local terms energy: -368.487275 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -99.427 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1299.664613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.664613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.464613 (E_RNA) where: Base-Base interactions energy: -764.184 where: short stacking energy: -332.462 Base-Backbone interact. energy: -1.283 local terms energy: -373.997075 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -72.917 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -95.772 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1219.500502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.300502 (E_RNA) where: Base-Base interactions energy: -704.678 where: short stacking energy: -297.316 Base-Backbone interact. energy: -1.964 local terms energy: -325.658485 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -80.510 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1148.322981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.322981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.322981 (E_RNA) where: Base-Base interactions energy: -669.228 where: short stacking energy: -285.373 Base-Backbone interact. energy: -0.484 local terms energy: -316.610203 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -78.281 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1082.595280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.595280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.395280 (E_RNA) where: Base-Base interactions energy: -652.515 where: short stacking energy: -266.041 Base-Backbone interact. energy: 2.206 local terms energy: -281.086512 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1029.497475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.497475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.097475 (E_RNA) where: Base-Base interactions energy: -577.328 where: short stacking energy: -262.488 Base-Backbone interact. energy: -0.623 local terms energy: -284.145922 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -865.046353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.046353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.246353 (E_RNA) where: Base-Base interactions energy: -468.594 where: short stacking energy: -190.414 Base-Backbone interact. energy: -1.030 local terms energy: -258.622627 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -834.101101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.101101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.301101 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.847 local terms energy: -278.364082 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -720.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.693141 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -171.311 Base-Backbone interact. energy: -2.212 local terms energy: -228.792484 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -732.294763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.294763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.494763 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -164.713 Base-Backbone interact. energy: 3.366 local terms energy: -239.235729 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1314.480294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.480294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.480294 (E_RNA) where: Base-Base interactions energy: -777.951 where: short stacking energy: -323.794 Base-Backbone interact. energy: -1.809 local terms energy: -363.720654 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1254.996968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.996968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.396968 (E_RNA) where: Base-Base interactions energy: -741.525 where: short stacking energy: -321.066 Base-Backbone interact. energy: -1.473 local terms energy: -355.399560 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -73.396 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -81.650 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1223.399206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.399206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.799206 (E_RNA) where: Base-Base interactions energy: -694.038 where: short stacking energy: -302.713 Base-Backbone interact. energy: -0.740 local terms energy: -345.021493 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -80.599 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1138.353654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.353654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.953654 (E_RNA) where: Base-Base interactions energy: -668.056 where: short stacking energy: -287.146 Base-Backbone interact. energy: -1.176 local terms energy: -310.722548 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1090.322086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.322086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.122086 (E_RNA) where: Base-Base interactions energy: -639.368 where: short stacking energy: -242.566 Base-Backbone interact. energy: -2.111 local terms energy: -288.643368 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1041.422416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.422416 (E_RNA) where: Base-Base interactions energy: -580.288 where: short stacking energy: -264.534 Base-Backbone interact. energy: 1.394 local terms energy: -291.528803 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -881.396572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.396572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.996572 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -219.822 Base-Backbone interact. energy: -1.869 local terms energy: -259.008371 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -845.958916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.958916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.158916 (E_RNA) where: Base-Base interactions energy: -466.256 where: short stacking energy: -181.533 Base-Backbone interact. energy: -1.392 local terms energy: -241.510331 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -706.100852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.100852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.100852 (E_RNA) where: Base-Base interactions energy: -371.484 where: short stacking energy: -173.020 Base-Backbone interact. energy: -3.220 local terms energy: -232.397041 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -714.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556830 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.717 local terms energy: -222.165428 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1309.473755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.473755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.273755 (E_RNA) where: Base-Base interactions energy: -782.067 where: short stacking energy: -352.373 Base-Backbone interact. energy: 0.786 local terms energy: -358.993026 where: bonds (distance) C4'-P energy: -67.446 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1252.124277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.124277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.524277 (E_RNA) where: Base-Base interactions energy: -756.978 where: short stacking energy: -297.844 Base-Backbone interact. energy: -2.386 local terms energy: -336.159865 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -83.972 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1237.953487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.953487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.753487 (E_RNA) where: Base-Base interactions energy: -721.199 where: short stacking energy: -314.870 Base-Backbone interact. energy: -1.175 local terms energy: -328.380041 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -74.096 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1123.868954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.868954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.868954 (E_RNA) where: Base-Base interactions energy: -640.534 where: short stacking energy: -267.357 Base-Backbone interact. energy: -0.064 local terms energy: -321.270557 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1081.604977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.604977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.404977 (E_RNA) where: Base-Base interactions energy: -617.614 where: short stacking energy: -275.380 Base-Backbone interact. energy: -1.580 local terms energy: -293.211272 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1095.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.465306 (E_RNA) where: Base-Base interactions energy: -656.148 where: short stacking energy: -264.344 Base-Backbone interact. energy: -0.114 local terms energy: -281.203140 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -890.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.977690 (E_RNA) where: Base-Base interactions energy: -488.447 where: short stacking energy: -204.763 Base-Backbone interact. energy: -1.362 local terms energy: -267.168662 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -854.477059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.477059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.077059 (E_RNA) where: Base-Base interactions energy: -468.122 where: short stacking energy: -199.308 Base-Backbone interact. energy: -0.455 local terms energy: -254.499441 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -740.097251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.097251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.697251 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -157.054 Base-Backbone interact. energy: 0.729 local terms energy: -228.220626 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -691.465021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.465021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065021 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -160.024 Base-Backbone interact. energy: -1.294 local terms energy: -211.637629 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1313.041320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.041320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.041320 (E_RNA) where: Base-Base interactions energy: -782.139 where: short stacking energy: -337.869 Base-Backbone interact. energy: -1.462 local terms energy: -358.439876 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -95.550 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1272.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.328911 (E_RNA) where: Base-Base interactions energy: -737.147 where: short stacking energy: -308.984 Base-Backbone interact. energy: 1.065 local terms energy: -349.246494 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -70.787 flat angles C4'-P-C4' energy: -78.766 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1267.961879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.961879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.361879 (E_RNA) where: Base-Base interactions energy: -762.256 where: short stacking energy: -311.932 Base-Backbone interact. energy: 2.861 local terms energy: -351.966932 where: bonds (distance) C4'-P energy: -75.769 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1146.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.938960 (E_RNA) where: Base-Base interactions energy: -664.240 where: short stacking energy: -286.341 Base-Backbone interact. energy: -1.091 local terms energy: -320.608514 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1093.072596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.072596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.872596 (E_RNA) where: Base-Base interactions energy: -620.853 where: short stacking energy: -267.204 Base-Backbone interact. energy: 0.159 local terms energy: -303.178368 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -76.982 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1088.822761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.822761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.422761 (E_RNA) where: Base-Base interactions energy: -632.613 where: short stacking energy: -248.427 Base-Backbone interact. energy: 0.761 local terms energy: -298.571131 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -917.455938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.455938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.855938 (E_RNA) where: Base-Base interactions energy: -518.623 where: short stacking energy: -234.766 Base-Backbone interact. energy: 0.167 local terms energy: -269.399482 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -850.639986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.639986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.639986 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -194.999 Base-Backbone interact. energy: 0.868 local terms energy: -269.106627 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -746.832487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.832487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.432487 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -184.183 Base-Backbone interact. energy: -3.327 local terms energy: -217.648544 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -723.289246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.289246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.289246 (E_RNA) where: Base-Base interactions energy: -380.514 where: short stacking energy: -181.741 Base-Backbone interact. energy: -1.791 local terms energy: -241.983813 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1274.690769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.690769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.090769 (E_RNA) where: Base-Base interactions energy: -764.665 where: short stacking energy: -301.602 Base-Backbone interact. energy: 0.464 local terms energy: -326.889662 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1258.969350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.969350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.969350 (E_RNA) where: Base-Base interactions energy: -744.609 where: short stacking energy: -316.363 Base-Backbone interact. energy: -2.558 local terms energy: -340.801756 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -91.015 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1249.177140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.177140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.777140 (E_RNA) where: Base-Base interactions energy: -747.917 where: short stacking energy: -301.340 Base-Backbone interact. energy: 0.322 local terms energy: -343.182628 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1146.916861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.916861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.916861 (E_RNA) where: Base-Base interactions energy: -674.830 where: short stacking energy: -272.452 Base-Backbone interact. energy: 0.633 local terms energy: -310.719538 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -68.621 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1100.075359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.075359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.275359 (E_RNA) where: Base-Base interactions energy: -621.543 where: short stacking energy: -264.496 Base-Backbone interact. energy: -0.723 local terms energy: -305.008755 where: bonds (distance) C4'-P energy: -66.181 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1092.061633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.061633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.261633 (E_RNA) where: Base-Base interactions energy: -654.896 where: short stacking energy: -258.521 Base-Backbone interact. energy: -2.388 local terms energy: -270.977926 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -869.693321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.693321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.493321 (E_RNA) where: Base-Base interactions energy: -475.602 where: short stacking energy: -221.687 Base-Backbone interact. energy: 0.891 local terms energy: -261.782268 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -898.343485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.743485 (E_RNA) where: Base-Base interactions energy: -497.875 where: short stacking energy: -195.740 Base-Backbone interact. energy: -1.748 local terms energy: -269.120923 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -722.874230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.874230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.674230 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -182.963 Base-Backbone interact. energy: 5.180 local terms energy: -236.240365 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -717.004211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.004211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.404211 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -170.005 Base-Backbone interact. energy: -1.729 local terms energy: -232.017365 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1308.982493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.982493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.382493 (E_RNA) where: Base-Base interactions energy: -794.105 where: short stacking energy: -311.803 Base-Backbone interact. energy: 0.191 local terms energy: -331.468994 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1276.989910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.989910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.789910 (E_RNA) where: Base-Base interactions energy: -772.555 where: short stacking energy: -324.064 Base-Backbone interact. energy: -0.395 local terms energy: -343.839194 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1264.621027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.621027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.621027 (E_RNA) where: Base-Base interactions energy: -764.244 where: short stacking energy: -327.158 Base-Backbone interact. energy: 2.761 local terms energy: -341.137822 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -90.173 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1179.804265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.804265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.204265 (E_RNA) where: Base-Base interactions energy: -691.299 where: short stacking energy: -318.213 Base-Backbone interact. energy: 0.313 local terms energy: -332.218172 where: bonds (distance) C4'-P energy: -65.440 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1105.605094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.605094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.805094 (E_RNA) where: Base-Base interactions energy: -619.396 where: short stacking energy: -270.905 Base-Backbone interact. energy: -0.699 local terms energy: -312.710618 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1071.828788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.828788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.828788 (E_RNA) where: Base-Base interactions energy: -619.802 where: short stacking energy: -248.964 Base-Backbone interact. energy: 0.512 local terms energy: -299.538455 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -884.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.954226 (E_RNA) where: Base-Base interactions energy: -483.542 where: short stacking energy: -201.833 Base-Backbone interact. energy: 1.215 local terms energy: -265.627410 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -880.080533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.080533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.080533 (E_RNA) where: Base-Base interactions energy: -467.325 where: short stacking energy: -207.052 Base-Backbone interact. energy: 0.175 local terms energy: -277.930890 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -717.278848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.278848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.078848 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -157.967 Base-Backbone interact. energy: -1.491 local terms energy: -228.386223 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -767.851766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.851766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.251766 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.588 local terms energy: -207.172500 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1283.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.674080 (E_RNA) where: Base-Base interactions energy: -774.463 where: short stacking energy: -334.959 Base-Backbone interact. energy: -1.253 local terms energy: -350.957885 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -91.730 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1257.519080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.519080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.919080 (E_RNA) where: Base-Base interactions energy: -757.248 where: short stacking energy: -271.285 Base-Backbone interact. energy: 0.214 local terms energy: -316.884709 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1263.633802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.633802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.633802 (E_RNA) where: Base-Base interactions energy: -742.985 where: short stacking energy: -299.956 Base-Backbone interact. energy: -0.416 local terms energy: -349.232209 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -92.050 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1197.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.130959 (E_RNA) where: Base-Base interactions energy: -708.703 where: short stacking energy: -313.501 Base-Backbone interact. energy: 1.417 local terms energy: -329.845196 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1129.131276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.131276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.931276 (E_RNA) where: Base-Base interactions energy: -675.723 where: short stacking energy: -277.004 Base-Backbone interact. energy: -2.820 local terms energy: -281.388276 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1078.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.417066 (E_RNA) where: Base-Base interactions energy: -626.699 where: short stacking energy: -256.468 Base-Backbone interact. energy: 0.092 local terms energy: -282.810666 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -914.999788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.999788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.199788 (E_RNA) where: Base-Base interactions energy: -499.560 where: short stacking energy: -219.778 Base-Backbone interact. energy: -0.220 local terms energy: -278.418941 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -888.232474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.232474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.832474 (E_RNA) where: Base-Base interactions energy: -490.719 where: short stacking energy: -215.084 Base-Backbone interact. energy: -1.472 local terms energy: -264.641208 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -803.503945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.503945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.703945 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -189.681 Base-Backbone interact. energy: 0.559 local terms energy: -235.259966 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -722.010103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.010103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.610103 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -162.376 Base-Backbone interact. energy: -2.106 local terms energy: -239.708744 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1298.429479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.429479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.029479 (E_RNA) where: Base-Base interactions energy: -785.869 where: short stacking energy: -329.893 Base-Backbone interact. energy: -0.803 local terms energy: -353.357933 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1273.272989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.272989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.072989 (E_RNA) where: Base-Base interactions energy: -767.811 where: short stacking energy: -328.455 Base-Backbone interact. energy: -1.759 local terms energy: -334.503349 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -72.041 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1232.174724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.174724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.974724 (E_RNA) where: Base-Base interactions energy: -734.256 where: short stacking energy: -276.336 Base-Backbone interact. energy: 2.274 local terms energy: -312.992221 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1182.408300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.408300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.408300 (E_RNA) where: Base-Base interactions energy: -703.413 where: short stacking energy: -305.679 Base-Backbone interact. energy: -0.614 local terms energy: -316.381456 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1101.190763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.190763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.990763 (E_RNA) where: Base-Base interactions energy: -662.273 where: short stacking energy: -246.153 Base-Backbone interact. energy: 1.315 local terms energy: -271.032798 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -67.651 flat angles C4'-P-C4' energy: -71.294 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1079.276374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.276374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.276374 (E_RNA) where: Base-Base interactions energy: -614.620 where: short stacking energy: -267.807 Base-Backbone interact. energy: 1.204 local terms energy: -294.860482 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -915.789862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.789862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.589862 (E_RNA) where: Base-Base interactions energy: -521.383 where: short stacking energy: -219.991 Base-Backbone interact. energy: -1.174 local terms energy: -260.033159 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -853.324070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.324070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.924070 (E_RNA) where: Base-Base interactions energy: -464.116 where: short stacking energy: -209.090 Base-Backbone interact. energy: -0.289 local terms energy: -257.518814 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -853.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.221962 (E_RNA) where: Base-Base interactions energy: -455.375 where: short stacking energy: -183.057 Base-Backbone interact. energy: -1.640 local terms energy: -249.207120 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -706.382369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.382369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582369 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -180.621 Base-Backbone interact. energy: -0.402 local terms energy: -232.949213 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1309.780838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.780838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.980838 (E_RNA) where: Base-Base interactions energy: -777.984 where: short stacking energy: -326.105 Base-Backbone interact. energy: 3.961 local terms energy: -362.958536 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -94.706 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1270.319643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.919643 (E_RNA) where: Base-Base interactions energy: -758.335 where: short stacking energy: -310.375 Base-Backbone interact. energy: 0.403 local terms energy: -353.987719 where: bonds (distance) C4'-P energy: -72.024 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -87.903 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1238.228911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.228911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.428911 (E_RNA) where: Base-Base interactions energy: -727.211 where: short stacking energy: -327.789 Base-Backbone interact. energy: -1.346 local terms energy: -345.871805 where: bonds (distance) C4'-P energy: -62.363 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -77.554 flat angles P-C4'-P energy: -55.857 tors. eta vs tors. theta energy: -95.210 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1202.465044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.465044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.465044 (E_RNA) where: Base-Base interactions energy: -726.551 where: short stacking energy: -280.727 Base-Backbone interact. energy: -1.814 local terms energy: -294.099314 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1135.884112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.884112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.884112 (E_RNA) where: Base-Base interactions energy: -625.657 where: short stacking energy: -274.566 Base-Backbone interact. energy: -1.152 local terms energy: -329.074947 where: bonds (distance) C4'-P energy: -79.362 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1068.212630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.212630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.612630 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -257.874 Base-Backbone interact. energy: 8.476 local terms energy: -290.977683 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -65.542 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -898.105071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.105071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.105071 (E_RNA) where: Base-Base interactions energy: -479.331 where: short stacking energy: -223.784 Base-Backbone interact. energy: -2.011 local terms energy: -281.763267 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -827.742853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.742853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.342853 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -199.751 Base-Backbone interact. energy: 0.530 local terms energy: -257.996701 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -895.518751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.518751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.118751 (E_RNA) where: Base-Base interactions energy: -500.236 where: short stacking energy: -204.656 Base-Backbone interact. energy: -0.807 local terms energy: -245.075510 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -686.599819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.599819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599819 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -190.548 Base-Backbone interact. energy: 0.476 local terms energy: -244.809773 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1269.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.692411 (E_RNA) where: Base-Base interactions energy: -751.230 where: short stacking energy: -318.747 Base-Backbone interact. energy: 2.165 local terms energy: -349.627074 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -68.339 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1245.340228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.340228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.340228 (E_RNA) where: Base-Base interactions energy: -736.455 where: short stacking energy: -317.044 Base-Backbone interact. energy: -1.886 local terms energy: -344.999547 where: bonds (distance) C4'-P energy: -69.924 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -85.851 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1226.384505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.384505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.984505 (E_RNA) where: Base-Base interactions energy: -747.634 where: short stacking energy: -288.318 Base-Backbone interact. energy: -1.238 local terms energy: -319.112627 where: bonds (distance) C4'-P energy: -68.074 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1193.324895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.324895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.524895 (E_RNA) where: Base-Base interactions energy: -714.551 where: short stacking energy: -280.944 Base-Backbone interact. energy: 0.622 local terms energy: -297.596421 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1072.472414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.472414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.472414 (E_RNA) where: Base-Base interactions energy: -608.185 where: short stacking energy: -255.988 Base-Backbone interact. energy: -0.937 local terms energy: -292.350308 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1049.413430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.413430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.413430 (E_RNA) where: Base-Base interactions energy: -596.584 where: short stacking energy: -250.308 Base-Backbone interact. energy: 3.791 local terms energy: -285.620303 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -888.143057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.143057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.743057 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -195.357 Base-Backbone interact. energy: -2.573 local terms energy: -249.507000 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -936.741755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.741755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.341755 (E_RNA) where: Base-Base interactions energy: -507.009 where: short stacking energy: -206.035 Base-Backbone interact. energy: -1.174 local terms energy: -270.158826 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -831.313727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.313727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.113727 (E_RNA) where: Base-Base interactions energy: -446.824 where: short stacking energy: -173.771 Base-Backbone interact. energy: 3.573 local terms energy: -254.862428 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -676.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980131 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.078 local terms energy: -199.431707 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1292.048757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.048757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.248757 (E_RNA) where: Base-Base interactions energy: -774.821 where: short stacking energy: -329.325 Base-Backbone interact. energy: -1.286 local terms energy: -352.141043 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -85.472 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1266.026775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.026775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.026775 (E_RNA) where: Base-Base interactions energy: -755.271 where: short stacking energy: -310.378 Base-Backbone interact. energy: -0.409 local terms energy: -339.346401 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -71.940 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1214.000607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.000607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.200607 (E_RNA) where: Base-Base interactions energy: -726.240 where: short stacking energy: -307.052 Base-Backbone interact. energy: -0.799 local terms energy: -332.160976 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1206.288155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.288155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.688155 (E_RNA) where: Base-Base interactions energy: -694.410 where: short stacking energy: -267.508 Base-Backbone interact. energy: 0.116 local terms energy: -319.394989 where: bonds (distance) C4'-P energy: -70.486 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1101.778596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.778596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.978596 (E_RNA) where: Base-Base interactions energy: -621.279 where: short stacking energy: -260.890 Base-Backbone interact. energy: -1.114 local terms energy: -297.585713 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1069.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.982195 (E_RNA) where: Base-Base interactions energy: -616.568 where: short stacking energy: -252.605 Base-Backbone interact. energy: 1.505 local terms energy: -284.919390 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -953.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.203050 (E_RNA) where: Base-Base interactions energy: -516.989 where: short stacking energy: -214.879 Base-Backbone interact. energy: -1.308 local terms energy: -278.905928 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -843.312140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.312140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.512140 (E_RNA) where: Base-Base interactions energy: -468.133 where: short stacking energy: -195.571 Base-Backbone interact. energy: -1.168 local terms energy: -237.210946 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -833.852979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.852979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.052979 (E_RNA) where: Base-Base interactions energy: -457.897 where: short stacking energy: -192.214 Base-Backbone interact. energy: 0.086 local terms energy: -239.241762 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -700.845690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645690 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -151.844 Base-Backbone interact. energy: -1.650 local terms energy: -223.352462 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1292.095235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.095235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.895235 (E_RNA) where: Base-Base interactions energy: -781.933 where: short stacking energy: -327.572 Base-Backbone interact. energy: 1.390 local terms energy: -351.351747 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -92.072 Dist. restrs. and SS energy: -160.200 (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: 65 Temperature: 0.950000 Total energy: -1255.685927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.685927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.885927 (E_RNA) where: Base-Base interactions energy: -756.012 where: short stacking energy: -323.704 Base-Backbone interact. energy: 0.301 local terms energy: -345.174504 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -89.216 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1249.900052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.900052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.900052 (E_RNA) where: Base-Base interactions energy: -758.714 where: short stacking energy: -319.844 Base-Backbone interact. energy: 1.983 local terms energy: -322.169414 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -87.692 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1218.721888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.721888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.121888 (E_RNA) where: Base-Base interactions energy: -712.526 where: short stacking energy: -291.316 Base-Backbone interact. energy: 2.652 local terms energy: -316.248064 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1079.796134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.796134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.796134 (E_RNA) where: Base-Base interactions energy: -588.480 where: short stacking energy: -246.487 Base-Backbone interact. energy: 0.594 local terms energy: -311.910886 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1075.667651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.667651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.867651 (E_RNA) where: Base-Base interactions energy: -625.668 where: short stacking energy: -262.224 Base-Backbone interact. energy: -0.084 local terms energy: -277.116147 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -71.414 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -975.059579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.059579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.459579 (E_RNA) where: Base-Base interactions energy: -539.169 where: short stacking energy: -249.638 Base-Backbone interact. energy: 3.681 local terms energy: -282.971971 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -868.416413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.416413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.416413 (E_RNA) where: Base-Base interactions energy: -467.666 where: short stacking energy: -211.318 Base-Backbone interact. energy: 0.225 local terms energy: -265.975816 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -835.924348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.924348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.124348 (E_RNA) where: Base-Base interactions energy: -464.837 where: short stacking energy: -215.510 Base-Backbone interact. energy: 2.496 local terms energy: -245.783586 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -665.810536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.810536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210536 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -161.466 Base-Backbone interact. energy: -1.265 local terms energy: -197.885495 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1267.488633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.488633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.688633 (E_RNA) where: Base-Base interactions energy: -778.593 where: short stacking energy: -340.815 Base-Backbone interact. energy: 1.020 local terms energy: -326.116449 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -90.706 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1234.777470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.777470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.377470 (E_RNA) where: Base-Base interactions energy: -743.849 where: short stacking energy: -310.819 Base-Backbone interact. energy: -0.457 local terms energy: -332.071751 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1253.175452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.175452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.175452 (E_RNA) where: Base-Base interactions energy: -743.499 where: short stacking energy: -311.701 Base-Backbone interact. energy: -2.135 local terms energy: -336.541139 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -68.932 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -89.076 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1214.628053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.628053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.828053 (E_RNA) where: Base-Base interactions energy: -717.581 where: short stacking energy: -286.548 Base-Backbone interact. energy: 0.740 local terms energy: -306.986794 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1102.016934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.016934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.816934 (E_RNA) where: Base-Base interactions energy: -626.783 where: short stacking energy: -282.282 Base-Backbone interact. energy: -0.529 local terms energy: -305.505577 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -52.689 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1092.748413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.748413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.148413 (E_RNA) where: Base-Base interactions energy: -629.046 where: short stacking energy: -242.555 Base-Backbone interact. energy: -0.130 local terms energy: -297.972597 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1003.604434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.604434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.404434 (E_RNA) where: Base-Base interactions energy: -570.379 where: short stacking energy: -234.203 Base-Backbone interact. energy: 2.225 local terms energy: -266.250525 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -66.295 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -879.467016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.467016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.067016 (E_RNA) where: Base-Base interactions energy: -491.750 where: short stacking energy: -214.068 Base-Backbone interact. energy: -0.792 local terms energy: -255.524975 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -773.215685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.215685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.215685 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -166.354 Base-Backbone interact. energy: 4.485 local terms energy: -233.661932 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -790.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.925044 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -163.689 Base-Backbone interact. energy: 0.083 local terms energy: -240.209573 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1279.121701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.121701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.121701 (E_RNA) where: Base-Base interactions energy: -768.605 where: short stacking energy: -330.731 Base-Backbone interact. energy: 0.825 local terms energy: -349.341053 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -73.232 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -101.271 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1244.095399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.095399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.695399 (E_RNA) where: Base-Base interactions energy: -726.720 where: short stacking energy: -309.691 Base-Backbone interact. energy: -1.031 local terms energy: -357.945177 where: bonds (distance) C4'-P energy: -72.677 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -89.369 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1265.288578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.288578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.288578 (E_RNA) where: Base-Base interactions energy: -762.960 where: short stacking energy: -309.382 Base-Backbone interact. energy: -0.258 local terms energy: -331.069813 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1228.160129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.160129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.360129 (E_RNA) where: Base-Base interactions energy: -729.073 where: short stacking energy: -276.441 Base-Backbone interact. energy: -0.997 local terms energy: -307.289438 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1072.875939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.875939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.475939 (E_RNA) where: Base-Base interactions energy: -598.182 where: short stacking energy: -255.554 Base-Backbone interact. energy: 0.332 local terms energy: -307.625622 where: bonds (distance) C4'-P energy: -64.312 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1090.942281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.942281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.342281 (E_RNA) where: Base-Base interactions energy: -630.591 where: short stacking energy: -239.051 Base-Backbone interact. energy: 2.324 local terms energy: -288.075657 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1021.940041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.940041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.940041 (E_RNA) where: Base-Base interactions energy: -563.431 where: short stacking energy: -242.102 Base-Backbone interact. energy: -0.458 local terms energy: -287.051488 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -863.020000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.020000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.820000 (E_RNA) where: Base-Base interactions energy: -475.393 where: short stacking energy: -195.197 Base-Backbone interact. energy: -0.859 local terms energy: -253.567665 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -814.182368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.182368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.182368 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -189.921 Base-Backbone interact. energy: -3.214 local terms energy: -237.551998 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -790.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.379999 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.903 local terms energy: -242.778269 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1271.549767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.549767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.549767 (E_RNA) where: Base-Base interactions energy: -751.555 where: short stacking energy: -334.659 Base-Backbone interact. energy: -1.934 local terms energy: -356.060682 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -61.925 tors. eta vs tors. theta energy: -97.612 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1224.561186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.561186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.161186 (E_RNA) where: Base-Base interactions energy: -727.282 where: short stacking energy: -306.437 Base-Backbone interact. energy: -0.189 local terms energy: -338.690306 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -84.533 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1262.163128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.163128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.963128 (E_RNA) where: Base-Base interactions energy: -732.666 where: short stacking energy: -316.067 Base-Backbone interact. energy: -1.081 local terms energy: -359.216601 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1194.983791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.983791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.983791 (E_RNA) where: Base-Base interactions energy: -701.906 where: short stacking energy: -281.307 Base-Backbone interact. energy: 1.740 local terms energy: -305.818149 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1111.115083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.115083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.515083 (E_RNA) where: Base-Base interactions energy: -647.992 where: short stacking energy: -260.005 Base-Backbone interact. energy: -0.860 local terms energy: -296.663287 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1063.965688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.965688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.965688 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -271.831 Base-Backbone interact. energy: 0.551 local terms energy: -279.560900 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -990.932069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.932069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.132069 (E_RNA) where: Base-Base interactions energy: -543.411 where: short stacking energy: -227.509 Base-Backbone interact. energy: 0.581 local terms energy: -284.302172 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -858.994114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.994114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.194114 (E_RNA) where: Base-Base interactions energy: -484.852 where: short stacking energy: -223.043 Base-Backbone interact. energy: 4.060 local terms energy: -241.402132 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -809.892915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.892915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.692915 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -185.072 Base-Backbone interact. energy: 3.946 local terms energy: -247.936276 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -793.846006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.846006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.846006 (E_RNA) where: Base-Base interactions energy: -459.107 where: short stacking energy: -178.215 Base-Backbone interact. energy: 4.280 local terms energy: -204.018814 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1268.809856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.809856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.809856 (E_RNA) where: Base-Base interactions energy: -761.159 where: short stacking energy: -319.836 Base-Backbone interact. energy: -0.680 local terms energy: -344.971039 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -93.557 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1313.763066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.763066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.963066 (E_RNA) where: Base-Base interactions energy: -793.749 where: short stacking energy: -345.367 Base-Backbone interact. energy: 0.529 local terms energy: -347.742637 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1199.948576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.948576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.148576 (E_RNA) where: Base-Base interactions energy: -723.533 where: short stacking energy: -296.886 Base-Backbone interact. energy: -1.214 local terms energy: -320.400850 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -74.955 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1152.436247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.436247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.836247 (E_RNA) where: Base-Base interactions energy: -676.243 where: short stacking energy: -256.464 Base-Backbone interact. energy: -1.090 local terms energy: -300.503330 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1153.079556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.079556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.679556 (E_RNA) where: Base-Base interactions energy: -669.382 where: short stacking energy: -277.827 Base-Backbone interact. energy: -0.130 local terms energy: -298.167681 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1044.154660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.154660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.354660 (E_RNA) where: Base-Base interactions energy: -581.236 where: short stacking energy: -258.680 Base-Backbone interact. energy: -1.400 local terms energy: -288.718265 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -65.044 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1009.815195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.815195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.415195 (E_RNA) where: Base-Base interactions energy: -557.353 where: short stacking energy: -240.079 Base-Backbone interact. energy: -1.767 local terms energy: -283.294846 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -842.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.189313 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -195.488 Base-Backbone interact. energy: -1.150 local terms energy: -260.915917 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -836.760927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.760927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.160927 (E_RNA) where: Base-Base interactions energy: -450.591 where: short stacking energy: -200.521 Base-Backbone interact. energy: -0.835 local terms energy: -255.735197 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -770.494925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.494925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.294925 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -183.558 Base-Backbone interact. energy: -3.088 local terms energy: -219.428646 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1343.132454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.132454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.932454 (E_RNA) where: Base-Base interactions energy: -822.393 where: short stacking energy: -334.899 Base-Backbone interact. energy: -0.570 local terms energy: -350.969570 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1231.355704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.355704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.155704 (E_RNA) where: Base-Base interactions energy: -745.283 where: short stacking energy: -305.623 Base-Backbone interact. energy: 5.471 local terms energy: -331.343571 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -59.486 tors. eta vs tors. theta energy: -87.750 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1215.663945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.863945 (E_RNA) where: Base-Base interactions energy: -722.526 where: short stacking energy: -307.774 Base-Backbone interact. energy: -1.081 local terms energy: -337.257031 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1152.346131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.346131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.946131 (E_RNA) where: Base-Base interactions energy: -664.676 where: short stacking energy: -247.469 Base-Backbone interact. energy: 1.016 local terms energy: -303.285760 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1189.098168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.098168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.698168 (E_RNA) where: Base-Base interactions energy: -691.427 where: short stacking energy: -282.536 Base-Backbone interact. energy: -0.452 local terms energy: -302.819706 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1078.584927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.584927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.784927 (E_RNA) where: Base-Base interactions energy: -599.348 where: short stacking energy: -256.793 Base-Backbone interact. energy: -1.592 local terms energy: -313.845266 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -70.424 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1025.308421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.308421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.908421 (E_RNA) where: Base-Base interactions energy: -569.099 where: short stacking energy: -239.660 Base-Backbone interact. energy: 0.238 local terms energy: -289.048066 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -815.279992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.879992 (E_RNA) where: Base-Base interactions energy: -459.477 where: short stacking energy: -195.479 Base-Backbone interact. energy: 1.719 local terms energy: -235.121393 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -860.028435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.028435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.828435 (E_RNA) where: Base-Base interactions energy: -479.964 where: short stacking energy: -198.452 Base-Backbone interact. energy: -2.484 local terms energy: -244.380082 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -785.311385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.311385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.511385 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.247 local terms energy: -223.714358 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1325.377853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.577853 (E_RNA) where: Base-Base interactions energy: -796.250 where: short stacking energy: -326.892 Base-Backbone interact. energy: -0.189 local terms energy: -356.139255 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -95.251 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1242.147283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.147283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.147283 (E_RNA) where: Base-Base interactions energy: -718.963 where: short stacking energy: -306.146 Base-Backbone interact. energy: -0.744 local terms energy: -360.440576 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -89.047 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1215.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.821307 (E_RNA) where: Base-Base interactions energy: -737.099 where: short stacking energy: -310.901 Base-Backbone interact. energy: 2.348 local terms energy: -326.069889 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1221.221612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.221612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.221612 (E_RNA) where: Base-Base interactions energy: -717.943 where: short stacking energy: -305.824 Base-Backbone interact. energy: 2.057 local terms energy: -316.335999 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1150.221633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.221633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.421633 (E_RNA) where: Base-Base interactions energy: -664.775 where: short stacking energy: -258.867 Base-Backbone interact. energy: -1.691 local terms energy: -301.955718 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1080.742077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.742077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.942077 (E_RNA) where: Base-Base interactions energy: -614.377 where: short stacking energy: -251.566 Base-Backbone interact. energy: -0.923 local terms energy: -283.642175 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -997.290042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.290042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.090042 (E_RNA) where: Base-Base interactions energy: -539.637 where: short stacking energy: -224.343 Base-Backbone interact. energy: -1.357 local terms energy: -287.096547 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -846.396553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.396553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.396553 (E_RNA) where: Base-Base interactions energy: -463.939 where: short stacking energy: -201.629 Base-Backbone interact. energy: -0.334 local terms energy: -247.123815 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -843.177501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.177501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.977501 (E_RNA) where: Base-Base interactions energy: -453.703 where: short stacking energy: -198.835 Base-Backbone interact. energy: -2.313 local terms energy: -253.961679 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -779.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.917400 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -178.847 Base-Backbone interact. energy: 0.189 local terms energy: -221.043316 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1328.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.365818 (E_RNA) where: Base-Base interactions energy: -805.983 where: short stacking energy: -331.929 Base-Backbone interact. energy: 0.862 local terms energy: -350.244245 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -96.585 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1268.802977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.802977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.402977 (E_RNA) where: Base-Base interactions energy: -762.413 where: short stacking energy: -315.600 Base-Backbone interact. energy: -1.676 local terms energy: -346.314082 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -75.424 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -94.873 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1228.888895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.888895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.088895 (E_RNA) where: Base-Base interactions energy: -727.133 where: short stacking energy: -299.710 Base-Backbone interact. energy: -2.582 local terms energy: -344.373627 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1212.375416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.375416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.775416 (E_RNA) where: Base-Base interactions energy: -707.900 where: short stacking energy: -289.830 Base-Backbone interact. energy: 9.632 local terms energy: -321.507609 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -84.357 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1091.209269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.209269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.209269 (E_RNA) where: Base-Base interactions energy: -621.421 where: short stacking energy: -243.761 Base-Backbone interact. energy: 1.159 local terms energy: -290.947150 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1106.544627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.544627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.344627 (E_RNA) where: Base-Base interactions energy: -627.169 where: short stacking energy: -251.877 Base-Backbone interact. energy: -0.967 local terms energy: -291.209215 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1014.272226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.272226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.672226 (E_RNA) where: Base-Base interactions energy: -569.989 where: short stacking energy: -243.002 Base-Backbone interact. energy: -1.570 local terms energy: -277.112350 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -840.329679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.329679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.529679 (E_RNA) where: Base-Base interactions energy: -456.329 where: short stacking energy: -190.907 Base-Backbone interact. energy: 0.038 local terms energy: -247.238452 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -857.107387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.107387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.307387 (E_RNA) where: Base-Base interactions energy: -481.749 where: short stacking energy: -228.731 Base-Backbone interact. energy: -0.154 local terms energy: -238.405037 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -802.710301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.710301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.710301 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -170.331 Base-Backbone interact. energy: -1.569 local terms energy: -234.094519 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1318.333458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.533458 (E_RNA) where: Base-Base interactions energy: -767.490 where: short stacking energy: -338.852 Base-Backbone interact. energy: -0.775 local terms energy: -377.268282 where: bonds (distance) C4'-P energy: -72.012 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -57.228 tors. eta vs tors. theta energy: -101.206 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1264.720383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.720383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.920383 (E_RNA) where: Base-Base interactions energy: -761.434 where: short stacking energy: -311.870 Base-Backbone interact. energy: -0.437 local terms energy: -339.049208 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -58.403 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1232.128292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.128292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.328292 (E_RNA) where: Base-Base interactions energy: -738.856 where: short stacking energy: -318.536 Base-Backbone interact. energy: 1.026 local terms energy: -339.497925 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -87.497 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1229.805856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.805856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.405856 (E_RNA) where: Base-Base interactions energy: -706.657 where: short stacking energy: -290.143 Base-Backbone interact. energy: -1.012 local terms energy: -327.737012 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -72.455 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1125.833617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.833617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.233617 (E_RNA) where: Base-Base interactions energy: -647.824 where: short stacking energy: -244.239 Base-Backbone interact. energy: -0.600 local terms energy: -293.809339 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1136.076675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.076675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.676675 (E_RNA) where: Base-Base interactions energy: -644.336 where: short stacking energy: -253.651 Base-Backbone interact. energy: -2.307 local terms energy: -295.033693 where: bonds (distance) C4'-P energy: -67.459 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1008.291538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.291538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.891538 (E_RNA) where: Base-Base interactions energy: -568.574 where: short stacking energy: -246.477 Base-Backbone interact. energy: 3.065 local terms energy: -275.382109 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -846.035685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.035685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835685 (E_RNA) where: Base-Base interactions energy: -457.678 where: short stacking energy: -208.646 Base-Backbone interact. energy: 0.084 local terms energy: -255.242079 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -838.279988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.279988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.479988 (E_RNA) where: Base-Base interactions energy: -461.832 where: short stacking energy: -207.457 Base-Backbone interact. energy: -1.554 local terms energy: -238.094001 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -818.422608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.422608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.622608 (E_RNA) where: Base-Base interactions energy: -449.818 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.687 local terms energy: -231.117716 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1331.392282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.392282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.392282 (E_RNA) where: Base-Base interactions energy: -796.370 where: short stacking energy: -339.347 Base-Backbone interact. energy: 0.250 local terms energy: -364.272827 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -97.497 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1217.590568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.590568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.390568 (E_RNA) where: Base-Base interactions energy: -707.621 where: short stacking energy: -305.552 Base-Backbone interact. energy: -1.634 local terms energy: -348.135084 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -71.886 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1254.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.649352 (E_RNA) where: Base-Base interactions energy: -741.576 where: short stacking energy: -319.360 Base-Backbone interact. energy: 2.605 local terms energy: -355.678673 where: bonds (distance) C4'-P energy: -70.504 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1220.825774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.825774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.825774 (E_RNA) where: Base-Base interactions energy: -716.406 where: short stacking energy: -281.492 Base-Backbone interact. energy: -1.262 local terms energy: -314.157383 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1183.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.779926 (E_RNA) where: Base-Base interactions energy: -684.887 where: short stacking energy: -288.029 Base-Backbone interact. energy: -1.609 local terms energy: -302.283523 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -68.859 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1123.589744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.589744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.589744 (E_RNA) where: Base-Base interactions energy: -651.421 where: short stacking energy: -245.836 Base-Backbone interact. energy: -2.785 local terms energy: -289.384287 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1073.531597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.531597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.731597 (E_RNA) where: Base-Base interactions energy: -589.871 where: short stacking energy: -255.271 Base-Backbone interact. energy: -0.121 local terms energy: -310.739092 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -858.366738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.366738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.366738 (E_RNA) where: Base-Base interactions energy: -486.578 where: short stacking energy: -208.344 Base-Backbone interact. energy: -2.274 local terms energy: -234.514963 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -824.137100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.137100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.737100 (E_RNA) where: Base-Base interactions energy: -454.850 where: short stacking energy: -192.136 Base-Backbone interact. energy: 1.385 local terms energy: -239.272841 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -847.346953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546953 (E_RNA) where: Base-Base interactions energy: -463.380 where: short stacking energy: -202.023 Base-Backbone interact. energy: 2.216 local terms energy: -258.383332 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1314.711468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.711468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.511468 (E_RNA) where: Base-Base interactions energy: -785.308 where: short stacking energy: -341.549 Base-Backbone interact. energy: 0.718 local terms energy: -360.921142 where: bonds (distance) C4'-P energy: -71.669 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1256.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.530804 (E_RNA) where: Base-Base interactions energy: -749.495 where: short stacking energy: -314.513 Base-Backbone interact. energy: -0.464 local terms energy: -346.570999 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -93.164 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1229.179405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.179405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.779405 (E_RNA) where: Base-Base interactions energy: -726.196 where: short stacking energy: -306.654 Base-Backbone interact. energy: -0.769 local terms energy: -343.814167 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -69.074 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -88.356 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1238.283299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.283299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.683299 (E_RNA) where: Base-Base interactions energy: -718.616 where: short stacking energy: -292.848 Base-Backbone interact. energy: -1.666 local terms energy: -334.400515 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1214.848781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.848781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.248781 (E_RNA) where: Base-Base interactions energy: -696.317 where: short stacking energy: -291.413 Base-Backbone interact. energy: -0.510 local terms energy: -325.421933 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1087.855950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.855950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.055950 (E_RNA) where: Base-Base interactions energy: -643.268 where: short stacking energy: -265.535 Base-Backbone interact. energy: -3.119 local terms energy: -259.668798 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1032.948431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.948431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.548431 (E_RNA) where: Base-Base interactions energy: -592.905 where: short stacking energy: -243.370 Base-Backbone interact. energy: 0.943 local terms energy: -273.586396 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -877.773234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.773234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.173234 (E_RNA) where: Base-Base interactions energy: -507.880 where: short stacking energy: -205.399 Base-Backbone interact. energy: -0.287 local terms energy: -240.006233 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -819.327393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.327393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.927393 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -186.982 Base-Backbone interact. energy: 3.088 local terms energy: -245.979873 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -811.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.751657 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -164.343 Base-Backbone interact. energy: 0.111 local terms energy: -239.159300 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1285.299054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.299054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.099054 (E_RNA) where: Base-Base interactions energy: -773.108 where: short stacking energy: -337.552 Base-Backbone interact. energy: 0.012 local terms energy: -352.003561 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -76.481 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1267.188636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.188636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.388636 (E_RNA) where: Base-Base interactions energy: -754.960 where: short stacking energy: -316.216 Base-Backbone interact. energy: -1.351 local terms energy: -338.077230 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1275.639706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.639706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.839706 (E_RNA) where: Base-Base interactions energy: -755.241 where: short stacking energy: -299.821 Base-Backbone interact. energy: -0.250 local terms energy: -329.348810 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1206.337814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.337814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.937814 (E_RNA) where: Base-Base interactions energy: -724.970 where: short stacking energy: -282.359 Base-Backbone interact. energy: -0.451 local terms energy: -322.517163 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -52.760 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1169.232791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.232791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.232791 (E_RNA) where: Base-Base interactions energy: -660.587 where: short stacking energy: -263.522 Base-Backbone interact. energy: 1.656 local terms energy: -321.301538 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1083.088257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.088257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.888257 (E_RNA) where: Base-Base interactions energy: -613.300 where: short stacking energy: -250.954 Base-Backbone interact. energy: -3.312 local terms energy: -288.277003 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1006.471145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.471145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.871145 (E_RNA) where: Base-Base interactions energy: -566.011 where: short stacking energy: -225.646 Base-Backbone interact. energy: 2.789 local terms energy: -277.649187 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -903.537499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.537499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.537499 (E_RNA) where: Base-Base interactions energy: -525.590 where: short stacking energy: -237.286 Base-Backbone interact. energy: 1.439 local terms energy: -244.386798 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -899.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105940 (E_RNA) where: Base-Base interactions energy: -490.979 where: short stacking energy: -189.098 Base-Backbone interact. energy: 3.236 local terms energy: -239.363302 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -757.870714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.870714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.670714 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -162.501 Base-Backbone interact. energy: -1.608 local terms energy: -204.925317 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1286.090506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.090506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.890506 (E_RNA) where: Base-Base interactions energy: -751.848 where: short stacking energy: -333.963 Base-Backbone interact. energy: 2.030 local terms energy: -376.072910 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -76.119 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1318.382818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.382818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.782818 (E_RNA) where: Base-Base interactions energy: -767.205 where: short stacking energy: -331.559 Base-Backbone interact. energy: 1.027 local terms energy: -359.605650 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -91.643 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1266.562940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.562940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.762940 (E_RNA) where: Base-Base interactions energy: -754.776 where: short stacking energy: -310.082 Base-Backbone interact. energy: -0.608 local terms energy: -338.379160 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -89.857 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1225.582237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.582237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.382237 (E_RNA) where: Base-Base interactions energy: -746.762 where: short stacking energy: -315.769 Base-Backbone interact. energy: -2.270 local terms energy: -316.350479 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1166.345222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.345222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.945222 (E_RNA) where: Base-Base interactions energy: -668.688 where: short stacking energy: -272.694 Base-Backbone interact. energy: 2.235 local terms energy: -305.492016 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1079.451313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.451313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.251313 (E_RNA) where: Base-Base interactions energy: -623.868 where: short stacking energy: -249.628 Base-Backbone interact. energy: -2.204 local terms energy: -275.179027 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1034.270512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.270512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.470512 (E_RNA) where: Base-Base interactions energy: -597.167 where: short stacking energy: -271.860 Base-Backbone interact. energy: 0.602 local terms energy: -273.905448 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -945.623382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.623382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.623382 (E_RNA) where: Base-Base interactions energy: -525.383 where: short stacking energy: -193.081 Base-Backbone interact. energy: 4.861 local terms energy: -254.101638 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -881.361636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.361636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.561636 (E_RNA) where: Base-Base interactions energy: -512.314 where: short stacking energy: -216.599 Base-Backbone interact. energy: -2.369 local terms energy: -229.878967 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -790.352219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.352219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.152219 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.265 local terms energy: -215.122727 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1361.386542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.386542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.186542 (E_RNA) where: Base-Base interactions energy: -816.370 where: short stacking energy: -357.287 Base-Backbone interact. energy: -1.565 local terms energy: -356.250977 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -92.886 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1263.089554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.089554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.089554 (E_RNA) where: Base-Base interactions energy: -758.829 where: short stacking energy: -329.999 Base-Backbone interact. energy: 0.582 local terms energy: -342.842890 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1261.089292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.089292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.089292 (E_RNA) where: Base-Base interactions energy: -771.617 where: short stacking energy: -334.158 Base-Backbone interact. energy: -1.060 local terms energy: -317.412304 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -89.497 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1201.362571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.362571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.962571 (E_RNA) where: Base-Base interactions energy: -719.634 where: short stacking energy: -308.517 Base-Backbone interact. energy: 1.692 local terms energy: -325.020282 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -88.515 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1181.185908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.585908 (E_RNA) where: Base-Base interactions energy: -664.165 where: short stacking energy: -280.639 Base-Backbone interact. energy: -0.827 local terms energy: -323.594125 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -57.520 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1093.093007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.093007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.893007 (E_RNA) where: Base-Base interactions energy: -638.730 where: short stacking energy: -250.123 Base-Backbone interact. energy: -1.533 local terms energy: -274.630725 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1001.356030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.356030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.956030 (E_RNA) where: Base-Base interactions energy: -557.023 where: short stacking energy: -218.216 Base-Backbone interact. energy: 1.712 local terms energy: -269.645153 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -988.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.988452 (E_RNA) where: Base-Base interactions energy: -526.955 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.998 local terms energy: -288.034895 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -835.788028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.788028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.588028 (E_RNA) where: Base-Base interactions energy: -473.950 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.454 local terms energy: -228.184598 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -782.962684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.962684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.562684 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -170.189 Base-Backbone interact. energy: -1.658 local terms energy: -215.755350 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1357.656426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.656426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.256426 (E_RNA) where: Base-Base interactions energy: -810.531 where: short stacking energy: -340.578 Base-Backbone interact. energy: -0.317 local terms energy: -352.408784 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -92.674 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1277.467367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.467367 (E_RNA) where: Base-Base interactions energy: -756.035 where: short stacking energy: -313.797 Base-Backbone interact. energy: -1.203 local terms energy: -349.228840 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -82.168 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1226.983507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.983507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.783507 (E_RNA) where: Base-Base interactions energy: -728.312 where: short stacking energy: -303.010 Base-Backbone interact. energy: -0.976 local terms energy: -337.494590 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -72.654 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1170.674905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.674905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.274905 (E_RNA) where: Base-Base interactions energy: -683.315 where: short stacking energy: -291.410 Base-Backbone interact. energy: -0.777 local terms energy: -328.182714 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -73.426 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1178.296458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.296458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.696458 (E_RNA) where: Base-Base interactions energy: -672.538 where: short stacking energy: -285.810 Base-Backbone interact. energy: -2.219 local terms energy: -310.939585 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1066.934346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.934346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.934346 (E_RNA) where: Base-Base interactions energy: -590.062 where: short stacking energy: -231.515 Base-Backbone interact. energy: -1.708 local terms energy: -295.163570 where: bonds (distance) C4'-P energy: -66.112 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1023.135414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.135414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.335414 (E_RNA) where: Base-Base interactions energy: -563.734 where: short stacking energy: -221.903 Base-Backbone interact. energy: -0.767 local terms energy: -276.834232 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -74.976 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -980.979983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.979983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.179983 (E_RNA) where: Base-Base interactions energy: -543.243 where: short stacking energy: -236.291 Base-Backbone interact. energy: -0.802 local terms energy: -273.135111 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -788.698083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.698083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.898083 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -164.076 Base-Backbone interact. energy: -1.870 local terms energy: -231.942701 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -769.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.888672 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -168.936 Base-Backbone interact. energy: -1.234 local terms energy: -201.602105 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1361.441250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.441250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.841250 (E_RNA) where: Base-Base interactions energy: -801.492 where: short stacking energy: -339.070 Base-Backbone interact. energy: -2.493 local terms energy: -364.855948 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1280.746365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.746365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.946365 (E_RNA) where: Base-Base interactions energy: -772.743 where: short stacking energy: -329.269 Base-Backbone interact. energy: -3.253 local terms energy: -331.950845 where: bonds (distance) C4'-P energy: -62.222 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1199.708506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.708506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.508506 (E_RNA) where: Base-Base interactions energy: -710.922 where: short stacking energy: -288.396 Base-Backbone interact. energy: -1.700 local terms energy: -326.885883 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1174.286843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.286843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.486843 (E_RNA) where: Base-Base interactions energy: -672.411 where: short stacking energy: -265.029 Base-Backbone interact. energy: -1.319 local terms energy: -345.757169 where: bonds (distance) C4'-P energy: -70.993 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1164.873469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.873469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.073469 (E_RNA) where: Base-Base interactions energy: -647.552 where: short stacking energy: -262.104 Base-Backbone interact. energy: -2.204 local terms energy: -324.317605 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1068.223987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.223987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.823987 (E_RNA) where: Base-Base interactions energy: -600.604 where: short stacking energy: -236.512 Base-Backbone interact. energy: 1.005 local terms energy: -292.225607 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1035.950330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.350330 (E_RNA) where: Base-Base interactions energy: -586.173 where: short stacking energy: -228.522 Base-Backbone interact. energy: -1.361 local terms energy: -273.815522 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -982.345635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.345635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.545635 (E_RNA) where: Base-Base interactions energy: -551.725 where: short stacking energy: -232.846 Base-Backbone interact. energy: 3.030 local terms energy: -269.850544 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -837.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.663951 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -192.621 Base-Backbone interact. energy: -1.081 local terms energy: -240.406678 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -787.331722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.331722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.331722 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -167.055 Base-Backbone interact. energy: -1.331 local terms energy: -210.927174 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1341.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.141053 (E_RNA) where: Base-Base interactions energy: -801.767 where: short stacking energy: -320.085 Base-Backbone interact. energy: -1.798 local terms energy: -345.575826 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -50.176 tors. eta vs tors. theta energy: -86.117 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1263.309407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.309407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.509407 (E_RNA) where: Base-Base interactions energy: -742.404 where: short stacking energy: -303.647 Base-Backbone interact. energy: -1.983 local terms energy: -346.123047 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -73.258 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1195.695610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.695610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.495610 (E_RNA) where: Base-Base interactions energy: -718.098 where: short stacking energy: -308.208 Base-Backbone interact. energy: 1.871 local terms energy: -319.269421 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -87.167 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1203.667530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.667530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.067530 (E_RNA) where: Base-Base interactions energy: -707.741 where: short stacking energy: -286.465 Base-Backbone interact. energy: -2.474 local terms energy: -336.851584 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -73.335 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -85.054 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1175.441032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.441032 (E_RNA) where: Base-Base interactions energy: -658.922 where: short stacking energy: -276.496 Base-Backbone interact. energy: -1.136 local terms energy: -326.383772 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1092.311455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.311455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.111455 (E_RNA) where: Base-Base interactions energy: -621.530 where: short stacking energy: -252.823 Base-Backbone interact. energy: -1.389 local terms energy: -291.192421 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1020.050428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.050428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.850428 (E_RNA) where: Base-Base interactions energy: -571.540 where: short stacking energy: -230.057 Base-Backbone interact. energy: -2.009 local terms energy: -268.300790 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -979.640316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.640316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.840316 (E_RNA) where: Base-Base interactions energy: -556.549 where: short stacking energy: -241.609 Base-Backbone interact. energy: 0.983 local terms energy: -269.274898 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -831.913166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.913166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.913166 (E_RNA) where: Base-Base interactions energy: -455.848 where: short stacking energy: -183.042 Base-Backbone interact. energy: -1.291 local terms energy: -239.774104 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -822.296857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.296857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.696857 (E_RNA) where: Base-Base interactions energy: -453.819 where: short stacking energy: -188.135 Base-Backbone interact. energy: -0.100 local terms energy: -238.777313 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1310.014922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.014922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.014922 (E_RNA) where: Base-Base interactions energy: -789.683 where: short stacking energy: -334.183 Base-Backbone interact. energy: -0.907 local terms energy: -348.424890 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1317.795327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.795327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.395327 (E_RNA) where: Base-Base interactions energy: -792.004 where: short stacking energy: -320.543 Base-Backbone interact. energy: -1.089 local terms energy: -330.302188 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -83.508 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1220.323611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.323611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.923611 (E_RNA) where: Base-Base interactions energy: -719.741 where: short stacking energy: -305.611 Base-Backbone interact. energy: -1.530 local terms energy: -340.652360 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -73.465 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -84.756 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1171.971895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.971895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.771895 (E_RNA) where: Base-Base interactions energy: -700.034 where: short stacking energy: -291.432 Base-Backbone interact. energy: -0.828 local terms energy: -310.910360 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1122.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.741175 (E_RNA) where: Base-Base interactions energy: -617.464 where: short stacking energy: -261.053 Base-Backbone interact. energy: 1.382 local terms energy: -328.659386 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -74.501 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1174.152249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.152249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.352249 (E_RNA) where: Base-Base interactions energy: -672.708 where: short stacking energy: -291.167 Base-Backbone interact. energy: 1.287 local terms energy: -311.931480 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -88.104 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1056.996877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.996877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.196877 (E_RNA) where: Base-Base interactions energy: -599.458 where: short stacking energy: -243.378 Base-Backbone interact. energy: -3.475 local terms energy: -281.263541 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -946.968978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.968978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.368978 (E_RNA) where: Base-Base interactions energy: -523.013 where: short stacking energy: -215.787 Base-Backbone interact. energy: 0.558 local terms energy: -258.913830 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -843.779347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.779347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.779347 (E_RNA) where: Base-Base interactions energy: -464.962 where: short stacking energy: -200.154 Base-Backbone interact. energy: 1.016 local terms energy: -244.833451 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -804.460484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.060484 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -171.902 Base-Backbone interact. energy: -3.377 local terms energy: -242.809075 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1300.898168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.898168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.898168 (E_RNA) where: Base-Base interactions energy: -766.740 where: short stacking energy: -330.515 Base-Backbone interact. energy: -0.692 local terms energy: -362.465618 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -68.683 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -98.084 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1318.032040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.032040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.032040 (E_RNA) where: Base-Base interactions energy: -790.909 where: short stacking energy: -324.802 Base-Backbone interact. energy: -0.892 local terms energy: -337.231039 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -59.008 tors. eta vs tors. theta energy: -86.913 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1224.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.205503 (E_RNA) where: Base-Base interactions energy: -729.122 where: short stacking energy: -314.236 Base-Backbone interact. energy: -0.499 local terms energy: -336.584137 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -89.679 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1152.393841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.393841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.593841 (E_RNA) where: Base-Base interactions energy: -675.845 where: short stacking energy: -282.240 Base-Backbone interact. energy: -0.271 local terms energy: -312.478284 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -72.311 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1108.118753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.118753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.918753 (E_RNA) where: Base-Base interactions energy: -631.739 where: short stacking energy: -274.997 Base-Backbone interact. energy: -1.758 local terms energy: -296.421901 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1157.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.739536 (E_RNA) where: Base-Base interactions energy: -676.317 where: short stacking energy: -274.634 Base-Backbone interact. energy: 0.038 local terms energy: -290.461032 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1058.148439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.148439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.948439 (E_RNA) where: Base-Base interactions energy: -620.437 where: short stacking energy: -243.905 Base-Backbone interact. energy: -0.363 local terms energy: -259.148144 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -972.078180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.078180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.078180 (E_RNA) where: Base-Base interactions energy: -532.041 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.709 local terms energy: -277.328889 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -812.100585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.100585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.700585 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -189.426 Base-Backbone interact. energy: -0.169 local terms energy: -227.612127 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -784.367018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.367018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.167018 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -158.193 Base-Backbone interact. energy: -1.663 local terms energy: -230.589558 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1300.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.292571 (E_RNA) where: Base-Base interactions energy: -790.768 where: short stacking energy: -336.226 Base-Backbone interact. energy: -0.424 local terms energy: -344.099983 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -71.475 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1324.261721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.261721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.661721 (E_RNA) where: Base-Base interactions energy: -784.139 where: short stacking energy: -339.039 Base-Backbone interact. energy: 1.104 local terms energy: -348.627386 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -91.529 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1254.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.423108 (E_RNA) where: Base-Base interactions energy: -750.854 where: short stacking energy: -321.977 Base-Backbone interact. energy: -1.168 local terms energy: -345.400973 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -89.113 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1150.277620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.277620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.877620 (E_RNA) where: Base-Base interactions energy: -670.620 where: short stacking energy: -281.403 Base-Backbone interact. energy: -0.606 local terms energy: -320.651689 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1178.371614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.371614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.771614 (E_RNA) where: Base-Base interactions energy: -690.936 where: short stacking energy: -271.019 Base-Backbone interact. energy: -0.228 local terms energy: -294.607447 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1069.989261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.989261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.789261 (E_RNA) where: Base-Base interactions energy: -611.123 where: short stacking energy: -240.793 Base-Backbone interact. energy: -1.973 local terms energy: -278.693087 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -66.641 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1020.684877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.684877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.484877 (E_RNA) where: Base-Base interactions energy: -568.381 where: short stacking energy: -218.666 Base-Backbone interact. energy: 1.257 local terms energy: -275.361036 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -981.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.951130 (E_RNA) where: Base-Base interactions energy: -536.927 where: short stacking energy: -236.793 Base-Backbone interact. energy: -0.849 local terms energy: -276.175297 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -901.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.645086 (E_RNA) where: Base-Base interactions energy: -523.026 where: short stacking energy: -223.091 Base-Backbone interact. energy: -0.129 local terms energy: -241.490248 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -793.188782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.188782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.588782 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -198.523 Base-Backbone interact. energy: 3.002 local terms energy: -210.019980 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1321.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.015291 (E_RNA) where: Base-Base interactions energy: -793.340 where: short stacking energy: -328.338 Base-Backbone interact. energy: 0.611 local terms energy: -356.286628 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -90.982 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1325.896049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.896049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.496049 (E_RNA) where: Base-Base interactions energy: -775.761 where: short stacking energy: -326.827 Base-Backbone interact. energy: 0.454 local terms energy: -356.188810 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -95.500 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1226.212168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.212168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.412168 (E_RNA) where: Base-Base interactions energy: -722.013 where: short stacking energy: -308.965 Base-Backbone interact. energy: 1.863 local terms energy: -351.262156 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -58.167 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1211.275826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.275826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.275826 (E_RNA) where: Base-Base interactions energy: -702.236 where: short stacking energy: -288.072 Base-Backbone interact. energy: 0.302 local terms energy: -320.342502 where: bonds (distance) C4'-P energy: -59.923 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -72.151 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -84.836 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1121.715028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.715028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.315028 (E_RNA) where: Base-Base interactions energy: -648.260 where: short stacking energy: -258.682 Base-Backbone interact. energy: -1.087 local terms energy: -304.967585 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1068.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.254588 (E_RNA) where: Base-Base interactions energy: -612.005 where: short stacking energy: -222.515 Base-Backbone interact. energy: -1.126 local terms energy: -270.124255 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1054.446334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.446334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.046334 (E_RNA) where: Base-Base interactions energy: -605.750 where: short stacking energy: -236.844 Base-Backbone interact. energy: -0.587 local terms energy: -271.709402 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -890.989162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.989162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.389162 (E_RNA) where: Base-Base interactions energy: -504.792 where: short stacking energy: -212.469 Base-Backbone interact. energy: -1.670 local terms energy: -254.926915 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -926.654989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.654989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.054989 (E_RNA) where: Base-Base interactions energy: -517.034 where: short stacking energy: -225.166 Base-Backbone interact. energy: -0.996 local terms energy: -252.024739 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -773.391465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.391465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.791465 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -156.053 Base-Backbone interact. energy: -1.362 local terms energy: -232.012367 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1368.128685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.128685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.528685 (E_RNA) where: Base-Base interactions energy: -824.157 where: short stacking energy: -331.247 Base-Backbone interact. energy: -3.970 local terms energy: -347.401163 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -90.825 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1304.902441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.902441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.702441 (E_RNA) where: Base-Base interactions energy: -778.576 where: short stacking energy: -330.416 Base-Backbone interact. energy: -0.165 local terms energy: -356.961485 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -96.293 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1219.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.003141 (E_RNA) where: Base-Base interactions energy: -735.840 where: short stacking energy: -304.017 Base-Backbone interact. energy: -1.380 local terms energy: -328.783206 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -66.000 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -57.178 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1204.562844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.562844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.962844 (E_RNA) where: Base-Base interactions energy: -698.972 where: short stacking energy: -291.596 Base-Backbone interact. energy: -0.248 local terms energy: -312.743378 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -82.476 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1156.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.807159 (E_RNA) where: Base-Base interactions energy: -683.464 where: short stacking energy: -289.153 Base-Backbone interact. energy: -0.271 local terms energy: -320.071697 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -67.748 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -80.157 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1059.742244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.742244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.342244 (E_RNA) where: Base-Base interactions energy: -613.963 where: short stacking energy: -247.333 Base-Backbone interact. energy: 0.390 local terms energy: -260.769884 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1064.835832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.835832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.035832 (E_RNA) where: Base-Base interactions energy: -613.902 where: short stacking energy: -243.308 Base-Backbone interact. energy: -2.753 local terms energy: -266.380739 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -874.766408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.766408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.566408 (E_RNA) where: Base-Base interactions energy: -502.208 where: short stacking energy: -224.361 Base-Backbone interact. energy: 7.137 local terms energy: -246.495558 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -957.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.801898 (E_RNA) where: Base-Base interactions energy: -543.583 where: short stacking energy: -217.164 Base-Backbone interact. energy: -1.422 local terms energy: -246.796292 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -59.965 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -796.280378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.280378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.880378 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.290 local terms energy: -229.552813 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1366.378367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.978367 (E_RNA) where: Base-Base interactions energy: -814.098 where: short stacking energy: -332.498 Base-Backbone interact. energy: -1.249 local terms energy: -356.631395 where: bonds (distance) C4'-P energy: -69.496 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -82.883 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -93.806 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1298.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.450539 (E_RNA) where: Base-Base interactions energy: -779.138 where: short stacking energy: -335.549 Base-Backbone interact. energy: 0.474 local terms energy: -346.786949 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -56.143 tors. eta vs tors. theta energy: -97.765 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1212.750783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.750783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.350783 (E_RNA) where: Base-Base interactions energy: -720.957 where: short stacking energy: -302.992 Base-Backbone interact. energy: -1.061 local terms energy: -332.332165 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -77.203 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1205.392227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.392227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.992227 (E_RNA) where: Base-Base interactions energy: -694.028 where: short stacking energy: -296.816 Base-Backbone interact. energy: -0.592 local terms energy: -316.372012 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1140.128253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.128253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.328253 (E_RNA) where: Base-Base interactions energy: -670.998 where: short stacking energy: -279.878 Base-Backbone interact. energy: -0.201 local terms energy: -305.129800 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1072.097921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.097921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.697921 (E_RNA) where: Base-Base interactions energy: -622.207 where: short stacking energy: -249.391 Base-Backbone interact. energy: -0.369 local terms energy: -264.122170 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1073.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.146103 (E_RNA) where: Base-Base interactions energy: -609.743 where: short stacking energy: -243.097 Base-Backbone interact. energy: -2.281 local terms energy: -276.122423 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -985.869295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.869295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.269295 (E_RNA) where: Base-Base interactions energy: -554.798 where: short stacking energy: -217.176 Base-Backbone interact. energy: -1.559 local terms energy: -263.912811 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -880.969908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.969908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.769908 (E_RNA) where: Base-Base interactions energy: -496.426 where: short stacking energy: -210.442 Base-Backbone interact. energy: -0.699 local terms energy: -250.645312 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -797.775382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.775382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.575382 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -186.825 Base-Backbone interact. energy: -1.318 local terms energy: -235.239856 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -68.596 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1355.973754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.973754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.173754 (E_RNA) where: Base-Base interactions energy: -819.812 where: short stacking energy: -329.882 Base-Backbone interact. energy: -1.501 local terms energy: -343.860539 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -84.655 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1280.320689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.320689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.520689 (E_RNA) where: Base-Base interactions energy: -776.398 where: short stacking energy: -331.838 Base-Backbone interact. energy: 2.245 local terms energy: -333.367738 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -93.122 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1256.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.261637 (E_RNA) where: Base-Base interactions energy: -732.862 where: short stacking energy: -316.997 Base-Backbone interact. energy: -1.546 local terms energy: -327.854383 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1202.797092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.797092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.397092 (E_RNA) where: Base-Base interactions energy: -712.649 where: short stacking energy: -300.727 Base-Backbone interact. energy: 0.917 local terms energy: -332.664610 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -74.685 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -88.120 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1155.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.162974 (E_RNA) where: Base-Base interactions energy: -677.378 where: short stacking energy: -292.024 Base-Backbone interact. energy: 2.345 local terms energy: -317.129852 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -81.920 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1095.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.403480 (E_RNA) where: Base-Base interactions energy: -639.583 where: short stacking energy: -247.720 Base-Backbone interact. energy: 1.264 local terms energy: -277.084757 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1067.625160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.625160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.025160 (E_RNA) where: Base-Base interactions energy: -623.463 where: short stacking energy: -228.570 Base-Backbone interact. energy: -0.750 local terms energy: -259.811350 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -985.310668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.310668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.110668 (E_RNA) where: Base-Base interactions energy: -547.033 where: short stacking energy: -232.123 Base-Backbone interact. energy: -2.113 local terms energy: -266.964368 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -811.246721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.246721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.446721 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.060 local terms energy: -229.441588 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -830.528720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.728720 (E_RNA) where: Base-Base interactions energy: -474.038 where: short stacking energy: -203.593 Base-Backbone interact. energy: 3.367 local terms energy: -223.057943 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1367.302281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.302281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.102281 (E_RNA) where: Base-Base interactions energy: -826.545 where: short stacking energy: -342.193 Base-Backbone interact. energy: -2.867 local terms energy: -350.690861 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -73.506 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1261.367881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.367881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.967881 (E_RNA) where: Base-Base interactions energy: -729.347 where: short stacking energy: -321.786 Base-Backbone interact. energy: -0.625 local terms energy: -336.995786 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -89.657 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1271.353058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.353058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.353058 (E_RNA) where: Base-Base interactions energy: -766.972 where: short stacking energy: -329.023 Base-Backbone interact. energy: -1.426 local terms energy: -331.954371 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -92.326 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1175.424332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.424332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.224332 (E_RNA) where: Base-Base interactions energy: -702.951 where: short stacking energy: -290.671 Base-Backbone interact. energy: -1.437 local terms energy: -310.836372 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1149.442715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.442715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.642715 (E_RNA) where: Base-Base interactions energy: -662.667 where: short stacking energy: -273.427 Base-Backbone interact. energy: -0.418 local terms energy: -313.557226 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -70.114 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1102.000026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.000026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.200026 (E_RNA) where: Base-Base interactions energy: -623.538 where: short stacking energy: -237.632 Base-Backbone interact. energy: -1.942 local terms energy: -294.719876 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1080.628955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.628955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.828955 (E_RNA) where: Base-Base interactions energy: -638.778 where: short stacking energy: -264.935 Base-Backbone interact. energy: -1.304 local terms energy: -258.746783 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -965.307294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.307294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.107294 (E_RNA) where: Base-Base interactions energy: -539.579 where: short stacking energy: -226.516 Base-Backbone interact. energy: -0.952 local terms energy: -255.577072 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -854.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.034951 (E_RNA) where: Base-Base interactions energy: -485.125 where: short stacking energy: -193.898 Base-Backbone interact. energy: 0.125 local terms energy: -234.035068 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -784.317626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.317626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.317626 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -154.426 Base-Backbone interact. energy: 0.006 local terms energy: -219.420795 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1358.995129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.995129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.195129 (E_RNA) where: Base-Base interactions energy: -820.797 where: short stacking energy: -323.659 Base-Backbone interact. energy: 2.360 local terms energy: -349.758270 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -74.172 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -90.177 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1282.024665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.024665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.424665 (E_RNA) where: Base-Base interactions energy: -764.807 where: short stacking energy: -318.838 Base-Backbone interact. energy: -1.552 local terms energy: -323.066099 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -90.839 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1273.381973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.381973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.181973 (E_RNA) where: Base-Base interactions energy: -758.544 where: short stacking energy: -333.317 Base-Backbone interact. energy: -1.447 local terms energy: -344.191782 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1175.493579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.493579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.493579 (E_RNA) where: Base-Base interactions energy: -706.459 where: short stacking energy: -316.067 Base-Backbone interact. energy: -2.977 local terms energy: -313.056889 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1167.150524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.550524 (E_RNA) where: Base-Base interactions energy: -669.997 where: short stacking energy: -275.756 Base-Backbone interact. energy: -0.352 local terms energy: -322.202013 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -81.510 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1072.111351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.111351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.711351 (E_RNA) where: Base-Base interactions energy: -626.911 where: short stacking energy: -233.825 Base-Backbone interact. energy: -3.355 local terms energy: -256.444938 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1073.666713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.666713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.466713 (E_RNA) where: Base-Base interactions energy: -624.945 where: short stacking energy: -254.666 Base-Backbone interact. energy: 6.881 local terms energy: -277.403016 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -993.160345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.160345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.760345 (E_RNA) where: Base-Base interactions energy: -560.610 where: short stacking energy: -203.543 Base-Backbone interact. energy: -1.350 local terms energy: -263.799726 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -818.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.968606 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -183.613 Base-Backbone interact. energy: -0.284 local terms energy: -245.544347 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -786.364555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.964555 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -160.172 Base-Backbone interact. energy: 1.196 local terms energy: -225.276166 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1332.844281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.844281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.044281 (E_RNA) where: Base-Base interactions energy: -798.188 where: short stacking energy: -317.511 Base-Backbone interact. energy: -0.993 local terms energy: -342.862719 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -76.472 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -85.547 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1287.222154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.222154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.822154 (E_RNA) where: Base-Base interactions energy: -755.192 where: short stacking energy: -327.377 Base-Backbone interact. energy: -2.187 local terms energy: -335.443452 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -80.436 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -91.373 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1250.388846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.388846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.188846 (E_RNA) where: Base-Base interactions energy: -733.485 where: short stacking energy: -323.248 Base-Backbone interact. energy: 0.755 local terms energy: -348.458477 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -76.685 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1210.386545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.386545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.786545 (E_RNA) where: Base-Base interactions energy: -717.133 where: short stacking energy: -289.697 Base-Backbone interact. energy: -2.373 local terms energy: -316.281164 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1133.709804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.709804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.509804 (E_RNA) where: Base-Base interactions energy: -673.851 where: short stacking energy: -295.597 Base-Backbone interact. energy: -2.305 local terms energy: -306.353728 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -67.495 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1079.882571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.882571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.482571 (E_RNA) where: Base-Base interactions energy: -610.177 where: short stacking energy: -245.085 Base-Backbone interact. energy: 2.815 local terms energy: -287.120198 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1076.275890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.275890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.875890 (E_RNA) where: Base-Base interactions energy: -614.338 where: short stacking energy: -243.557 Base-Backbone interact. energy: -0.925 local terms energy: -275.612525 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1041.566367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.566367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.366367 (E_RNA) where: Base-Base interactions energy: -581.424 where: short stacking energy: -225.522 Base-Backbone interact. energy: -4.347 local terms energy: -286.594997 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -823.715544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.715544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.515544 (E_RNA) where: Base-Base interactions energy: -461.336 where: short stacking energy: -189.137 Base-Backbone interact. energy: -0.853 local terms energy: -228.326785 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -799.825160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.625160 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -177.643 Base-Backbone interact. energy: -1.716 local terms energy: -240.482615 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1340.098023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.098023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.298023 (E_RNA) where: Base-Base interactions energy: -807.211 where: short stacking energy: -329.819 Base-Backbone interact. energy: -1.643 local terms energy: -340.443574 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -89.171 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1288.607438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.607438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.807438 (E_RNA) where: Base-Base interactions energy: -741.069 where: short stacking energy: -315.629 Base-Backbone interact. energy: -1.279 local terms energy: -355.458880 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -90.120 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1266.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.150543 (E_RNA) where: Base-Base interactions energy: -745.997 where: short stacking energy: -311.199 Base-Backbone interact. energy: -1.638 local terms energy: -347.514863 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -87.751 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1204.813899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.813899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.013899 (E_RNA) where: Base-Base interactions energy: -707.163 where: short stacking energy: -320.126 Base-Backbone interact. energy: -1.503 local terms energy: -323.348354 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -82.594 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1127.711285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.711285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.511285 (E_RNA) where: Base-Base interactions energy: -635.396 where: short stacking energy: -251.395 Base-Backbone interact. energy: 0.989 local terms energy: -306.104331 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -51.765 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1064.404800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.404800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.804800 (E_RNA) where: Base-Base interactions energy: -622.537 where: short stacking energy: -269.251 Base-Backbone interact. energy: 4.796 local terms energy: -290.064403 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1071.424078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.424078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.024078 (E_RNA) where: Base-Base interactions energy: -593.893 where: short stacking energy: -238.811 Base-Backbone interact. energy: -3.375 local terms energy: -288.755310 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1011.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.215435 (E_RNA) where: Base-Base interactions energy: -578.118 where: short stacking energy: -235.251 Base-Backbone interact. energy: -0.933 local terms energy: -261.164323 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -810.925348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.125348 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -191.053 Base-Backbone interact. energy: 2.868 local terms energy: -252.562902 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -830.543593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.543593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.743593 (E_RNA) where: Base-Base interactions energy: -463.160 where: short stacking energy: -212.221 Base-Backbone interact. energy: 0.590 local terms energy: -231.172954 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1353.426064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.426064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.826064 (E_RNA) where: Base-Base interactions energy: -805.168 where: short stacking energy: -339.887 Base-Backbone interact. energy: -0.813 local terms energy: -354.845124 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -78.382 flat angles P-C4'-P energy: -54.953 tors. eta vs tors. theta energy: -90.640 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1269.134004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.134004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.934004 (E_RNA) where: Base-Base interactions energy: -752.852 where: short stacking energy: -330.996 Base-Backbone interact. energy: -1.091 local terms energy: -345.990631 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -67.938 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1247.538519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.538519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.938519 (E_RNA) where: Base-Base interactions energy: -698.968 where: short stacking energy: -304.907 Base-Backbone interact. energy: -1.182 local terms energy: -354.789039 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1183.698115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.698115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.098115 (E_RNA) where: Base-Base interactions energy: -675.950 where: short stacking energy: -295.057 Base-Backbone interact. energy: -1.324 local terms energy: -331.823790 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -68.741 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1108.037353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.037353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.837353 (E_RNA) where: Base-Base interactions energy: -639.645 where: short stacking energy: -243.579 Base-Backbone interact. energy: -3.581 local terms energy: -277.610422 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1043.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.064447 (E_RNA) where: Base-Base interactions energy: -595.258 where: short stacking energy: -223.454 Base-Backbone interact. energy: -1.186 local terms energy: -266.620125 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1056.827962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.827962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.227962 (E_RNA) where: Base-Base interactions energy: -588.132 where: short stacking energy: -260.581 Base-Backbone interact. energy: -1.262 local terms energy: -310.834529 where: bonds (distance) C4'-P energy: -71.318 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1003.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.834428 (E_RNA) where: Base-Base interactions energy: -551.058 where: short stacking energy: -236.531 Base-Backbone interact. energy: -1.921 local terms energy: -282.854901 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -844.251950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.251950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.251950 (E_RNA) where: Base-Base interactions energy: -457.685 where: short stacking energy: -197.777 Base-Backbone interact. energy: 1.486 local terms energy: -253.052999 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -802.685113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.685113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.285113 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -181.469 Base-Backbone interact. energy: -3.045 local terms energy: -227.216064 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1354.107441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.107441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.507441 (E_RNA) where: Base-Base interactions energy: -815.562 where: short stacking energy: -318.218 Base-Backbone interact. energy: -3.905 local terms energy: -342.040605 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1277.150113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.150113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.150113 (E_RNA) where: Base-Base interactions energy: -765.677 where: short stacking energy: -327.509 Base-Backbone interact. energy: -2.403 local terms energy: -338.070520 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -75.650 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -96.937 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1275.015791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.015791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.615791 (E_RNA) where: Base-Base interactions energy: -732.996 where: short stacking energy: -319.935 Base-Backbone interact. energy: 0.040 local terms energy: -347.660111 where: bonds (distance) C4'-P energy: -66.251 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -92.149 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1182.409580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.409580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.409580 (E_RNA) where: Base-Base interactions energy: -675.994 where: short stacking energy: -285.691 Base-Backbone interact. energy: -1.164 local terms energy: -334.251341 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1104.322663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.322663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.722663 (E_RNA) where: Base-Base interactions energy: -638.045 where: short stacking energy: -258.592 Base-Backbone interact. energy: -1.877 local terms energy: -280.800919 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1099.261127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.261127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.061127 (E_RNA) where: Base-Base interactions energy: -628.891 where: short stacking energy: -237.089 Base-Backbone interact. energy: 1.026 local terms energy: -284.196107 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1030.359573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.359573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.959573 (E_RNA) where: Base-Base interactions energy: -595.785 where: short stacking energy: -257.164 Base-Backbone interact. energy: -0.348 local terms energy: -275.826620 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -982.853094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.853094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.853094 (E_RNA) where: Base-Base interactions energy: -549.632 where: short stacking energy: -228.829 Base-Backbone interact. energy: 3.906 local terms energy: -266.126578 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -824.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.539619 (E_RNA) where: Base-Base interactions energy: -462.408 where: short stacking energy: -193.282 Base-Backbone interact. energy: -1.115 local terms energy: -239.016820 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -775.887428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.887428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.287428 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -182.106 Base-Backbone interact. energy: 0.739 local terms energy: -207.186489 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1359.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.287338 (E_RNA) where: Base-Base interactions energy: -815.780 where: short stacking energy: -327.691 Base-Backbone interact. energy: -0.564 local terms energy: -350.943347 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -71.527 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1291.440825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.440825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.040825 (E_RNA) where: Base-Base interactions energy: -761.296 where: short stacking energy: -322.434 Base-Backbone interact. energy: -1.229 local terms energy: -334.515630 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -83.950 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1244.589172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.589172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.589172 (E_RNA) where: Base-Base interactions energy: -741.024 where: short stacking energy: -306.264 Base-Backbone interact. energy: 0.261 local terms energy: -332.826420 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -86.798 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1190.911198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.911198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.711198 (E_RNA) where: Base-Base interactions energy: -677.282 where: short stacking energy: -302.177 Base-Backbone interact. energy: -0.490 local terms energy: -343.938749 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -93.854 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1113.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.279439 (E_RNA) where: Base-Base interactions energy: -654.217 where: short stacking energy: -266.198 Base-Backbone interact. energy: -2.289 local terms energy: -267.773703 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1056.961009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.961009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.561009 (E_RNA) where: Base-Base interactions energy: -621.734 where: short stacking energy: -254.698 Base-Backbone interact. energy: 1.731 local terms energy: -278.557656 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -59.197 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1050.011977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.011977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.011977 (E_RNA) where: Base-Base interactions energy: -596.505 where: short stacking energy: -242.672 Base-Backbone interact. energy: 0.863 local terms energy: -274.370904 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -995.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.130691 (E_RNA) where: Base-Base interactions energy: -560.922 where: short stacking energy: -235.141 Base-Backbone interact. energy: 2.941 local terms energy: -270.149589 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -45.889 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -835.673662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.473662 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -191.866 Base-Backbone interact. energy: -1.994 local terms energy: -254.570587 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -757.584621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.584621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384621 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -154.441 Base-Backbone interact. energy: -1.049 local terms energy: -221.589839 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1320.630738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.630738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.830738 (E_RNA) where: Base-Base interactions energy: -765.965 where: short stacking energy: -324.296 Base-Backbone interact. energy: 2.026 local terms energy: -365.891660 where: bonds (distance) C4'-P energy: -67.955 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1344.143365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.143365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.543365 (E_RNA) where: Base-Base interactions energy: -800.572 where: short stacking energy: -319.219 Base-Backbone interact. energy: -2.968 local terms energy: -348.003004 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -88.539 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1256.169560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.169560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.769560 (E_RNA) where: Base-Base interactions energy: -742.775 where: short stacking energy: -326.426 Base-Backbone interact. energy: -1.902 local terms energy: -344.093440 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -75.236 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -95.965 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1213.979894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.979894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.979894 (E_RNA) where: Base-Base interactions energy: -704.175 where: short stacking energy: -328.808 Base-Backbone interact. energy: -0.405 local terms energy: -338.400022 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -71.225 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -90.642 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1105.224484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.224484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.224484 (E_RNA) where: Base-Base interactions energy: -637.974 where: short stacking energy: -268.322 Base-Backbone interact. energy: -1.565 local terms energy: -303.686060 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1083.477386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.477386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.877386 (E_RNA) where: Base-Base interactions energy: -625.347 where: short stacking energy: -248.754 Base-Backbone interact. energy: -5.207 local terms energy: -269.323982 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1073.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.951649 (E_RNA) where: Base-Base interactions energy: -615.377 where: short stacking energy: -252.352 Base-Backbone interact. energy: -0.878 local terms energy: -271.696519 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -978.999638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.999638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.599638 (E_RNA) where: Base-Base interactions energy: -557.555 where: short stacking energy: -206.775 Base-Backbone interact. energy: 1.282 local terms energy: -246.326880 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -817.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.469599 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.368 local terms energy: -241.068879 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -768.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.168996 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.426 local terms energy: -203.470634 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1335.496113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.496113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.096113 (E_RNA) where: Base-Base interactions energy: -770.047 where: short stacking energy: -335.209 Base-Backbone interact. energy: -0.304 local terms energy: -370.745019 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -77.641 flat angles C4'-P-C4' energy: -85.673 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -96.500 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1311.833530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.833530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.233530 (E_RNA) where: Base-Base interactions energy: -766.846 where: short stacking energy: -316.988 Base-Backbone interact. energy: -2.543 local terms energy: -349.844897 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -93.212 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1270.285174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.285174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.285174 (E_RNA) where: Base-Base interactions energy: -757.063 where: short stacking energy: -329.844 Base-Backbone interact. energy: -1.291 local terms energy: -340.930999 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1176.780595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.780595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.980595 (E_RNA) where: Base-Base interactions energy: -689.013 where: short stacking energy: -283.071 Base-Backbone interact. energy: -0.870 local terms energy: -314.097670 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -77.579 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1105.178189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.178189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.578189 (E_RNA) where: Base-Base interactions energy: -626.002 where: short stacking energy: -257.251 Base-Backbone interact. energy: 0.416 local terms energy: -313.992263 where: bonds (distance) C4'-P energy: -72.406 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1066.914091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.914091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.914091 (E_RNA) where: Base-Base interactions energy: -589.982 where: short stacking energy: -223.310 Base-Backbone interact. energy: -1.126 local terms energy: -295.805736 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1051.329289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.329289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.329289 (E_RNA) where: Base-Base interactions energy: -608.381 where: short stacking energy: -240.936 Base-Backbone interact. energy: 1.043 local terms energy: -272.991296 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1003.515436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.115436 (E_RNA) where: Base-Base interactions energy: -548.130 where: short stacking energy: -241.497 Base-Backbone interact. energy: -1.297 local terms energy: -277.688448 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -829.169600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.169600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.169600 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -192.059 Base-Backbone interact. energy: -1.938 local terms energy: -245.061233 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -796.334330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.334330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.334330 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.489 local terms energy: -227.597077 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1332.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.855621 (E_RNA) where: Base-Base interactions energy: -788.200 where: short stacking energy: -332.190 Base-Backbone interact. energy: 0.082 local terms energy: -349.737632 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1314.549255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.549255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.749255 (E_RNA) where: Base-Base interactions energy: -768.182 where: short stacking energy: -335.345 Base-Backbone interact. energy: -1.361 local terms energy: -354.205961 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -96.668 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1255.739627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.739627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.939627 (E_RNA) where: Base-Base interactions energy: -738.251 where: short stacking energy: -328.270 Base-Backbone interact. energy: 0.654 local terms energy: -345.342808 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -95.647 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1182.440028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.440028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.640028 (E_RNA) where: Base-Base interactions energy: -684.014 where: short stacking energy: -280.697 Base-Backbone interact. energy: -1.788 local terms energy: -323.838395 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -69.871 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1138.308556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.308556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.908556 (E_RNA) where: Base-Base interactions energy: -672.456 where: short stacking energy: -276.585 Base-Backbone interact. energy: 1.327 local terms energy: -308.779973 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1082.568060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.568060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.168060 (E_RNA) where: Base-Base interactions energy: -615.311 where: short stacking energy: -226.529 Base-Backbone interact. energy: -0.169 local terms energy: -281.688371 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1027.420070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.420070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.620070 (E_RNA) where: Base-Base interactions energy: -578.715 where: short stacking energy: -231.020 Base-Backbone interact. energy: 4.380 local terms energy: -271.284805 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -966.778431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.978431 (E_RNA) where: Base-Base interactions energy: -545.237 where: short stacking energy: -223.183 Base-Backbone interact. energy: -1.946 local terms energy: -246.796116 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -824.551766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.551766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.551766 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -208.065 Base-Backbone interact. energy: -0.989 local terms energy: -226.408944 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -800.110039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.110039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.110039 (E_RNA) where: Base-Base interactions energy: -446.641 where: short stacking energy: -178.084 Base-Backbone interact. energy: -1.522 local terms energy: -216.947469 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1346.540440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.540440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.940440 (E_RNA) where: Base-Base interactions energy: -800.883 where: short stacking energy: -335.202 Base-Backbone interact. energy: -1.673 local terms energy: -351.384637 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -75.066 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -90.421 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1285.591164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.591164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.991164 (E_RNA) where: Base-Base interactions energy: -766.308 where: short stacking energy: -334.904 Base-Backbone interact. energy: 1.490 local terms energy: -328.173608 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -74.109 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -89.584 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1268.989557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.989557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.989557 (E_RNA) where: Base-Base interactions energy: -762.201 where: short stacking energy: -331.516 Base-Backbone interact. energy: -0.883 local terms energy: -334.906132 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -94.104 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1184.581272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.581272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.781272 (E_RNA) where: Base-Base interactions energy: -692.919 where: short stacking energy: -289.641 Base-Backbone interact. energy: 2.039 local terms energy: -338.901959 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -69.356 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1193.079288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.079288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.879288 (E_RNA) where: Base-Base interactions energy: -706.559 where: short stacking energy: -305.623 Base-Backbone interact. energy: -0.453 local terms energy: -307.868153 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -85.502 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1072.893473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.893473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.293473 (E_RNA) where: Base-Base interactions energy: -606.246 where: short stacking energy: -225.784 Base-Backbone interact. energy: -1.589 local terms energy: -281.457943 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1073.002951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.002951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.402951 (E_RNA) where: Base-Base interactions energy: -630.794 where: short stacking energy: -253.088 Base-Backbone interact. energy: 0.269 local terms energy: -258.877587 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1034.775487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.775487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.575487 (E_RNA) where: Base-Base interactions energy: -549.940 where: short stacking energy: -221.197 Base-Backbone interact. energy: -1.804 local terms energy: -295.831849 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -808.679125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.079125 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -190.653 Base-Backbone interact. energy: 1.385 local terms energy: -234.034239 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -784.330709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.330709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.330709 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -185.952 Base-Backbone interact. energy: 0.736 local terms energy: -216.313637 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1335.426713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.426713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.026713 (E_RNA) where: Base-Base interactions energy: -776.260 where: short stacking energy: -303.049 Base-Backbone interact. energy: 0.295 local terms energy: -365.061448 where: bonds (distance) C4'-P energy: -76.312 bonds (distance) P-C4' energy: -75.037 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1293.217632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.217632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.817632 (E_RNA) where: Base-Base interactions energy: -760.595 where: short stacking energy: -318.277 Base-Backbone interact. energy: 1.177 local terms energy: -339.398762 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -65.723 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1251.302404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.302404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.102404 (E_RNA) where: Base-Base interactions energy: -736.950 where: short stacking energy: -299.871 Base-Backbone interact. energy: -0.492 local terms energy: -344.660467 where: bonds (distance) C4'-P energy: -74.079 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -92.048 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1165.717891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.717891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.317891 (E_RNA) where: Base-Base interactions energy: -680.956 where: short stacking energy: -279.921 Base-Backbone interact. energy: -0.927 local terms energy: -325.434873 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -81.054 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1200.096067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.096067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.696067 (E_RNA) where: Base-Base interactions energy: -719.950 where: short stacking energy: -290.273 Base-Backbone interact. energy: 0.477 local terms energy: -304.222529 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1050.213135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.213135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.813135 (E_RNA) where: Base-Base interactions energy: -587.099 where: short stacking energy: -236.206 Base-Backbone interact. energy: -3.624 local terms energy: -274.090329 where: bonds (distance) C4'-P energy: -65.356 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1059.303437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.303437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.903437 (E_RNA) where: Base-Base interactions energy: -590.053 where: short stacking energy: -249.156 Base-Backbone interact. energy: -0.423 local terms energy: -283.427498 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -994.140403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.140403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.540403 (E_RNA) where: Base-Base interactions energy: -554.971 where: short stacking energy: -228.643 Base-Backbone interact. energy: 1.485 local terms energy: -257.054420 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -850.418140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.418140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.618140 (E_RNA) where: Base-Base interactions energy: -478.710 where: short stacking energy: -205.020 Base-Backbone interact. energy: -1.223 local terms energy: -233.684414 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -797.631383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.631383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.831383 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -175.002 Base-Backbone interact. energy: -1.492 local terms energy: -236.153665 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1360.296186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.296186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.696186 (E_RNA) where: Base-Base interactions energy: -815.400 where: short stacking energy: -331.942 Base-Backbone interact. energy: -1.292 local terms energy: -351.003645 where: bonds (distance) C4'-P energy: -67.736 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -84.703 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1280.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.215000 (E_RNA) where: Base-Base interactions energy: -754.071 where: short stacking energy: -329.271 Base-Backbone interact. energy: -0.322 local terms energy: -356.821859 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -97.004 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1276.790068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.790068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.190068 (E_RNA) where: Base-Base interactions energy: -760.548 where: short stacking energy: -300.179 Base-Backbone interact. energy: 0.092 local terms energy: -323.734479 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -79.646 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1232.567715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.567715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.367715 (E_RNA) where: Base-Base interactions energy: -717.341 where: short stacking energy: -321.603 Base-Backbone interact. energy: -0.045 local terms energy: -336.982192 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -75.384 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -97.707 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1119.447492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.447492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.847492 (E_RNA) where: Base-Base interactions energy: -664.149 where: short stacking energy: -267.988 Base-Backbone interact. energy: -1.264 local terms energy: -288.434479 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1087.200049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.200049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.600049 (E_RNA) where: Base-Base interactions energy: -598.107 where: short stacking energy: -245.508 Base-Backbone interact. energy: -3.573 local terms energy: -301.920334 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1054.350699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.350699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.750699 (E_RNA) where: Base-Base interactions energy: -585.043 where: short stacking energy: -227.994 Base-Backbone interact. energy: 2.369 local terms energy: -279.077055 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1023.087957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.087957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.087957 (E_RNA) where: Base-Base interactions energy: -595.538 where: short stacking energy: -210.218 Base-Backbone interact. energy: 3.765 local terms energy: -251.315546 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -836.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.701857 (E_RNA) where: Base-Base interactions energy: -467.951 where: short stacking energy: -200.021 Base-Backbone interact. energy: 3.716 local terms energy: -239.466949 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -784.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.664983 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -188.430 Base-Backbone interact. energy: -0.807 local terms energy: -217.692762 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1372.230811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.230811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.830811 (E_RNA) where: Base-Base interactions energy: -823.641 where: short stacking energy: -344.502 Base-Backbone interact. energy: -0.743 local terms energy: -353.446880 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -97.109 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1258.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.310221 (E_RNA) where: Base-Base interactions energy: -729.102 where: short stacking energy: -302.252 Base-Backbone interact. energy: -1.285 local terms energy: -358.922821 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -92.805 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1279.312458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.312458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.712458 (E_RNA) where: Base-Base interactions energy: -768.992 where: short stacking energy: -317.178 Base-Backbone interact. energy: -1.397 local terms energy: -316.323887 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1218.487199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.487199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.087199 (E_RNA) where: Base-Base interactions energy: -706.240 where: short stacking energy: -294.120 Base-Backbone interact. energy: -0.901 local terms energy: -334.946210 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1121.095011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.095011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.895011 (E_RNA) where: Base-Base interactions energy: -636.741 where: short stacking energy: -266.902 Base-Backbone interact. energy: -1.592 local terms energy: -295.562016 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1126.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.399999 (E_RNA) where: Base-Base interactions energy: -655.143 where: short stacking energy: -282.160 Base-Backbone interact. energy: -1.170 local terms energy: -315.087605 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1075.080040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.080040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.280040 (E_RNA) where: Base-Base interactions energy: -627.448 where: short stacking energy: -255.348 Base-Backbone interact. energy: -0.947 local terms energy: -264.885731 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1071.950384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.950384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.150384 (E_RNA) where: Base-Base interactions energy: -619.960 where: short stacking energy: -233.909 Base-Backbone interact. energy: -1.583 local terms energy: -259.606603 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -841.115463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.115463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.915463 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -188.454 Base-Backbone interact. energy: 0.341 local terms energy: -256.276456 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -812.671821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.671821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.871821 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -180.832 Base-Backbone interact. energy: -0.466 local terms energy: -248.675908 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1338.942554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.942554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.342554 (E_RNA) where: Base-Base interactions energy: -790.821 where: short stacking energy: -322.916 Base-Backbone interact. energy: -3.104 local terms energy: -352.417682 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -74.293 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1301.272964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.272964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.872964 (E_RNA) where: Base-Base interactions energy: -768.414 where: short stacking energy: -309.441 Base-Backbone interact. energy: -1.244 local terms energy: -337.214453 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -87.334 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1214.010231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.010231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.810231 (E_RNA) where: Base-Base interactions energy: -706.785 where: short stacking energy: -305.976 Base-Backbone interact. energy: -1.920 local terms energy: -336.104519 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -70.352 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1217.869167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.869167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.469167 (E_RNA) where: Base-Base interactions energy: -711.639 where: short stacking energy: -291.944 Base-Backbone interact. energy: 0.432 local terms energy: -330.262880 where: bonds (distance) C4'-P energy: -66.055 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -78.459 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1128.726414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.726414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.326414 (E_RNA) where: Base-Base interactions energy: -653.481 where: short stacking energy: -285.163 Base-Backbone interact. energy: 5.149 local terms energy: -294.994988 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1092.410703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.410703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.410703 (E_RNA) where: Base-Base interactions energy: -634.383 where: short stacking energy: -247.931 Base-Backbone interact. energy: -1.369 local terms energy: -267.658677 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1073.066134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.466134 (E_RNA) where: Base-Base interactions energy: -619.768 where: short stacking energy: -264.028 Base-Backbone interact. energy: -0.206 local terms energy: -296.492078 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1051.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.051196 (E_RNA) where: Base-Base interactions energy: -591.247 where: short stacking energy: -232.029 Base-Backbone interact. energy: -0.037 local terms energy: -267.767428 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -862.794688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.794688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.594688 (E_RNA) where: Base-Base interactions energy: -476.575 where: short stacking energy: -188.149 Base-Backbone interact. energy: 4.514 local terms energy: -257.533787 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -820.388380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.388380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.788380 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -192.795 Base-Backbone interact. energy: -0.645 local terms energy: -246.524902 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1363.505369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.505369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.905369 (E_RNA) where: Base-Base interactions energy: -819.553 where: short stacking energy: -336.268 Base-Backbone interact. energy: -2.718 local terms energy: -348.634013 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -95.781 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1286.332644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.332644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.532644 (E_RNA) where: Base-Base interactions energy: -746.478 where: short stacking energy: -318.446 Base-Backbone interact. energy: -0.421 local terms energy: -348.634114 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -73.437 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1262.693480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.693480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.093480 (E_RNA) where: Base-Base interactions energy: -747.022 where: short stacking energy: -309.584 Base-Backbone interact. energy: -1.279 local terms energy: -339.792490 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -77.265 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1196.338396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.338396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.138396 (E_RNA) where: Base-Base interactions energy: -695.196 where: short stacking energy: -285.156 Base-Backbone interact. energy: -0.823 local terms energy: -331.119434 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -87.100 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1110.605786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.605786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.805786 (E_RNA) where: Base-Base interactions energy: -633.182 where: short stacking energy: -254.493 Base-Backbone interact. energy: -0.691 local terms energy: -294.932729 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1052.717469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.717469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.317469 (E_RNA) where: Base-Base interactions energy: -583.101 where: short stacking energy: -235.782 Base-Backbone interact. energy: -1.134 local terms energy: -283.083266 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1107.258386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.258386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.658386 (E_RNA) where: Base-Base interactions energy: -621.428 where: short stacking energy: -252.775 Base-Backbone interact. energy: -1.409 local terms energy: -291.821832 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1054.516343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.516343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.316343 (E_RNA) where: Base-Base interactions energy: -628.160 where: short stacking energy: -265.702 Base-Backbone interact. energy: 3.437 local terms energy: -269.593884 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -818.978987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.978987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.778987 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -189.314 Base-Backbone interact. energy: -1.073 local terms energy: -241.946860 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -820.442711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.442711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.242711 (E_RNA) where: Base-Base interactions energy: -459.506 where: short stacking energy: -173.658 Base-Backbone interact. energy: 2.499 local terms energy: -230.235764 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1372.221421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.221421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.021421 (E_RNA) where: Base-Base interactions energy: -807.598 where: short stacking energy: -329.218 Base-Backbone interact. energy: 2.891 local terms energy: -380.314199 where: bonds (distance) C4'-P energy: -72.552 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1293.106018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.106018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.906018 (E_RNA) where: Base-Base interactions energy: -772.679 where: short stacking energy: -316.712 Base-Backbone interact. energy: -0.504 local terms energy: -341.723306 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1278.954725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.954725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.154725 (E_RNA) where: Base-Base interactions energy: -744.227 where: short stacking energy: -314.138 Base-Backbone interact. energy: -1.897 local terms energy: -342.031055 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -96.166 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1201.031878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.031878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.031878 (E_RNA) where: Base-Base interactions energy: -710.228 where: short stacking energy: -320.492 Base-Backbone interact. energy: 0.453 local terms energy: -320.257113 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1145.233687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.233687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.033687 (E_RNA) where: Base-Base interactions energy: -661.311 where: short stacking energy: -278.821 Base-Backbone interact. energy: 3.321 local terms energy: -300.042918 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1121.388068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.388068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.788068 (E_RNA) where: Base-Base interactions energy: -656.947 where: short stacking energy: -257.584 Base-Backbone interact. energy: 1.261 local terms energy: -282.101689 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -74.528 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1071.244092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.244092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.644092 (E_RNA) where: Base-Base interactions energy: -604.172 where: short stacking energy: -222.746 Base-Backbone interact. energy: -2.090 local terms energy: -281.381964 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1028.656112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.656112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.656112 (E_RNA) where: Base-Base interactions energy: -582.419 where: short stacking energy: -237.398 Base-Backbone interact. energy: -1.546 local terms energy: -282.691130 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -805.834307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.834307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.034307 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -185.151 Base-Backbone interact. energy: -1.538 local terms energy: -240.466010 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -820.072165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.072165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.272165 (E_RNA) where: Base-Base interactions energy: -458.107 where: short stacking energy: -185.253 Base-Backbone interact. energy: 0.059 local terms energy: -234.224109 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1350.525680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.525680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.725680 (E_RNA) where: Base-Base interactions energy: -801.071 where: short stacking energy: -324.265 Base-Backbone interact. energy: -4.566 local terms energy: -354.089267 where: bonds (distance) C4'-P energy: -68.210 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -74.744 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -96.665 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1272.462995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.462995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.462995 (E_RNA) where: Base-Base interactions energy: -725.620 where: short stacking energy: -308.070 Base-Backbone interact. energy: -1.634 local terms energy: -365.208697 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -90.716 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1263.376225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.376225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.776225 (E_RNA) where: Base-Base interactions energy: -741.317 where: short stacking energy: -320.390 Base-Backbone interact. energy: -1.167 local terms energy: -328.292831 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -75.276 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1204.762145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.762145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.162145 (E_RNA) where: Base-Base interactions energy: -706.483 where: short stacking energy: -318.645 Base-Backbone interact. energy: -1.094 local terms energy: -331.584892 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1119.295985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.295985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.295985 (E_RNA) where: Base-Base interactions energy: -621.711 where: short stacking energy: -247.770 Base-Backbone interact. energy: -0.592 local terms energy: -307.993503 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1129.444302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.444302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.844302 (E_RNA) where: Base-Base interactions energy: -639.625 where: short stacking energy: -276.156 Base-Backbone interact. energy: -1.988 local terms energy: -304.230436 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -81.036 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1026.584897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.584897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.784897 (E_RNA) where: Base-Base interactions energy: -578.502 where: short stacking energy: -235.393 Base-Backbone interact. energy: -0.023 local terms energy: -257.259765 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1023.534394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.534394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.934394 (E_RNA) where: Base-Base interactions energy: -591.309 where: short stacking energy: -262.368 Base-Backbone interact. energy: -1.813 local terms energy: -282.812678 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -839.509058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.509058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.909058 (E_RNA) where: Base-Base interactions energy: -466.416 where: short stacking energy: -193.534 Base-Backbone interact. energy: -0.047 local terms energy: -243.446502 where: bonds (distance) C4'-P energy: -66.984 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -790.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.272639 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -178.694 Base-Backbone interact. energy: -1.292 local terms energy: -234.684951 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1358.847800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.847800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.247800 (E_RNA) where: Base-Base interactions energy: -806.792 where: short stacking energy: -344.551 Base-Backbone interact. energy: -0.655 local terms energy: -358.800613 where: bonds (distance) C4'-P energy: -69.732 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -73.396 flat angles P-C4'-P energy: -54.348 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1268.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.430095 (E_RNA) where: Base-Base interactions energy: -746.480 where: short stacking energy: -322.014 Base-Backbone interact. energy: 0.339 local terms energy: -342.289892 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -75.453 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1259.408163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.408163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.808163 (E_RNA) where: Base-Base interactions energy: -716.124 where: short stacking energy: -283.444 Base-Backbone interact. energy: -1.773 local terms energy: -348.911313 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -78.667 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1196.860806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.860806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.860806 (E_RNA) where: Base-Base interactions energy: -691.688 where: short stacking energy: -300.478 Base-Backbone interact. energy: -0.530 local terms energy: -333.642182 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1136.071809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.071809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.471809 (E_RNA) where: Base-Base interactions energy: -639.386 where: short stacking energy: -255.322 Base-Backbone interact. energy: 1.252 local terms energy: -305.337897 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -64.778 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1116.992892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.992892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.392892 (E_RNA) where: Base-Base interactions energy: -656.033 where: short stacking energy: -271.882 Base-Backbone interact. energy: -0.352 local terms energy: -277.007744 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1047.741986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.741986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.141986 (E_RNA) where: Base-Base interactions energy: -602.811 where: short stacking energy: -231.298 Base-Backbone interact. energy: -0.386 local terms energy: -260.944533 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1055.958435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.958435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.758435 (E_RNA) where: Base-Base interactions energy: -627.782 where: short stacking energy: -255.246 Base-Backbone interact. energy: -1.488 local terms energy: -266.488059 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -819.945253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.945253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.345253 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -192.480 Base-Backbone interact. energy: -3.646 local terms energy: -242.406645 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -770.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.419480 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -151.435 Base-Backbone interact. energy: -1.574 local terms energy: -244.835031 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1350.147319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.147319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.547319 (E_RNA) where: Base-Base interactions energy: -802.710 where: short stacking energy: -340.218 Base-Backbone interact. energy: -2.249 local terms energy: -352.587837 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -78.236 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -96.568 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1256.965145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.965145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.765145 (E_RNA) where: Base-Base interactions energy: -736.148 where: short stacking energy: -321.539 Base-Backbone interact. energy: 0.574 local terms energy: -343.191596 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1242.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.004522 (E_RNA) where: Base-Base interactions energy: -736.490 where: short stacking energy: -319.288 Base-Backbone interact. energy: 5.097 local terms energy: -318.611404 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -72.535 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1185.573928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.573928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.573928 (E_RNA) where: Base-Base interactions energy: -706.288 where: short stacking energy: -300.464 Base-Backbone interact. energy: -0.574 local terms energy: -307.712133 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1167.810949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.810949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.010949 (E_RNA) where: Base-Base interactions energy: -681.652 where: short stacking energy: -279.494 Base-Backbone interact. energy: -1.032 local terms energy: -294.326313 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1077.597150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.597150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.397150 (E_RNA) where: Base-Base interactions energy: -606.563 where: short stacking energy: -222.734 Base-Backbone interact. energy: -2.100 local terms energy: -290.734581 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1043.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.137341 (E_RNA) where: Base-Base interactions energy: -609.273 where: short stacking energy: -258.830 Base-Backbone interact. energy: -1.736 local terms energy: -274.127593 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1013.932726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.732726 (E_RNA) where: Base-Base interactions energy: -581.918 where: short stacking energy: -231.191 Base-Backbone interact. energy: -0.888 local terms energy: -252.926305 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -823.972879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.972879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.972879 (E_RNA) where: Base-Base interactions energy: -467.760 where: short stacking energy: -174.350 Base-Backbone interact. energy: 1.687 local terms energy: -222.899995 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -776.095222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.095222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.095222 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -187.546 Base-Backbone interact. energy: -0.574 local terms energy: -214.903200 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1348.946198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.946198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.746198 (E_RNA) where: Base-Base interactions energy: -797.854 where: short stacking energy: -351.238 Base-Backbone interact. energy: 0.693 local terms energy: -364.585228 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -92.294 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1282.768381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.768381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.568381 (E_RNA) where: Base-Base interactions energy: -757.100 where: short stacking energy: -316.462 Base-Backbone interact. energy: -1.762 local terms energy: -345.706081 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -73.874 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -82.440 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1261.133231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.133231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.133231 (E_RNA) where: Base-Base interactions energy: -723.755 where: short stacking energy: -283.738 Base-Backbone interact. energy: -0.794 local terms energy: -347.583995 where: bonds (distance) C4'-P energy: -73.452 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -81.749 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1214.861866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.861866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.061866 (E_RNA) where: Base-Base interactions energy: -700.006 where: short stacking energy: -313.710 Base-Backbone interact. energy: -1.207 local terms energy: -322.848550 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1180.932770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.932770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.732770 (E_RNA) where: Base-Base interactions energy: -683.806 where: short stacking energy: -307.584 Base-Backbone interact. energy: 0.130 local terms energy: -328.056974 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -93.020 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1123.677567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.677567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.277567 (E_RNA) where: Base-Base interactions energy: -647.585 where: short stacking energy: -256.903 Base-Backbone interact. energy: 2.102 local terms energy: -292.795065 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1037.125495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.125495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.125495 (E_RNA) where: Base-Base interactions energy: -601.990 where: short stacking energy: -248.581 Base-Backbone interact. energy: 4.759 local terms energy: -268.894843 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1034.933381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.933381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.533381 (E_RNA) where: Base-Base interactions energy: -606.936 where: short stacking energy: -244.847 Base-Backbone interact. energy: 1.807 local terms energy: -244.404364 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -830.648905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.648905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.648905 (E_RNA) where: Base-Base interactions energy: -474.458 where: short stacking energy: -190.270 Base-Backbone interact. energy: -1.229 local terms energy: -219.962051 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -792.207691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.007691 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.687 local terms energy: -240.472934 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1351.662539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.662539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.262539 (E_RNA) where: Base-Base interactions energy: -793.633 where: short stacking energy: -323.841 Base-Backbone interact. energy: -0.645 local terms energy: -362.984250 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -90.351 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1280.175272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.175272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.975272 (E_RNA) where: Base-Base interactions energy: -749.092 where: short stacking energy: -326.081 Base-Backbone interact. energy: -1.847 local terms energy: -351.037138 where: bonds (distance) C4'-P energy: -67.034 bonds (distance) P-C4' energy: -75.302 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1299.425462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.425462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.825462 (E_RNA) where: Base-Base interactions energy: -766.146 where: short stacking energy: -289.303 Base-Backbone interact. energy: -1.506 local terms energy: -339.174112 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1211.043106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.043106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.243106 (E_RNA) where: Base-Base interactions energy: -695.116 where: short stacking energy: -301.125 Base-Backbone interact. energy: 0.088 local terms energy: -325.216033 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1174.060800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.060800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.060800 (E_RNA) where: Base-Base interactions energy: -684.046 where: short stacking energy: -295.613 Base-Backbone interact. energy: -0.357 local terms energy: -318.658535 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -89.134 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1145.401185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.401185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.801185 (E_RNA) where: Base-Base interactions energy: -654.174 where: short stacking energy: -263.459 Base-Backbone interact. energy: -2.368 local terms energy: -305.259091 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1063.509366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.509366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.109366 (E_RNA) where: Base-Base interactions energy: -624.906 where: short stacking energy: -224.603 Base-Backbone interact. energy: -3.290 local terms energy: -249.913690 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1023.588089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.588089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.388089 (E_RNA) where: Base-Base interactions energy: -586.415 where: short stacking energy: -242.135 Base-Backbone interact. energy: 1.608 local terms energy: -269.581357 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -839.810563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.810563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.210563 (E_RNA) where: Base-Base interactions energy: -459.771 where: short stacking energy: -196.450 Base-Backbone interact. energy: -0.365 local terms energy: -250.074412 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -805.728305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.728305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.528305 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -165.431 Base-Backbone interact. energy: 1.385 local terms energy: -252.808549 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1357.406720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.406720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.606720 (E_RNA) where: Base-Base interactions energy: -804.620 where: short stacking energy: -337.763 Base-Backbone interact. energy: -1.335 local terms energy: -360.651699 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -77.897 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -95.315 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1298.286254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.286254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.686254 (E_RNA) where: Base-Base interactions energy: -770.631 where: short stacking energy: -320.483 Base-Backbone interact. energy: -0.733 local terms energy: -334.322950 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1235.404812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.404812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.004812 (E_RNA) where: Base-Base interactions energy: -717.550 where: short stacking energy: -304.757 Base-Backbone interact. energy: -0.943 local terms energy: -349.511577 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -71.737 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1216.472218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.472218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.072218 (E_RNA) where: Base-Base interactions energy: -699.901 where: short stacking energy: -286.381 Base-Backbone interact. energy: -2.443 local terms energy: -319.728528 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -77.830 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1172.446681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.446681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.446681 (E_RNA) where: Base-Base interactions energy: -686.973 where: short stacking energy: -275.841 Base-Backbone interact. energy: -1.369 local terms energy: -313.104832 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -78.681 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1126.765444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.765444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.365444 (E_RNA) where: Base-Base interactions energy: -649.703 where: short stacking energy: -254.963 Base-Backbone interact. energy: -1.461 local terms energy: -290.201246 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1087.319452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.319452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.719452 (E_RNA) where: Base-Base interactions energy: -652.623 where: short stacking energy: -241.125 Base-Backbone interact. energy: -1.869 local terms energy: -249.227205 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -69.747 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1025.748624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.748624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.548624 (E_RNA) where: Base-Base interactions energy: -590.353 where: short stacking energy: -224.089 Base-Backbone interact. energy: -2.891 local terms energy: -263.304353 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -861.109288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.109288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.909288 (E_RNA) where: Base-Base interactions energy: -478.751 where: short stacking energy: -201.450 Base-Backbone interact. energy: 3.786 local terms energy: -252.945223 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -830.318026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.918026 (E_RNA) where: Base-Base interactions energy: -459.911 where: short stacking energy: -201.760 Base-Backbone interact. energy: -1.297 local terms energy: -237.710401 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1356.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.276647 (E_RNA) where: Base-Base interactions energy: -799.349 where: short stacking energy: -334.217 Base-Backbone interact. energy: -2.565 local terms energy: -363.362205 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -71.371 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -98.956 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1287.534681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.534681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.734681 (E_RNA) where: Base-Base interactions energy: -745.837 where: short stacking energy: -304.964 Base-Backbone interact. energy: -0.342 local terms energy: -350.555752 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -92.008 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1235.331606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.331606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.731606 (E_RNA) where: Base-Base interactions energy: -737.349 where: short stacking energy: -326.930 Base-Backbone interact. energy: -2.144 local terms energy: -321.238491 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1196.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.822045 (E_RNA) where: Base-Base interactions energy: -696.659 where: short stacking energy: -289.778 Base-Backbone interact. energy: -1.754 local terms energy: -305.409526 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1173.484584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.484584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.284584 (E_RNA) where: Base-Base interactions energy: -680.540 where: short stacking energy: -289.915 Base-Backbone interact. energy: 2.629 local terms energy: -326.373681 where: bonds (distance) C4'-P energy: -63.728 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1119.660632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.660632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.060632 (E_RNA) where: Base-Base interactions energy: -639.687 where: short stacking energy: -247.998 Base-Backbone interact. energy: -0.825 local terms energy: -295.548796 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1042.253239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.253239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.853239 (E_RNA) where: Base-Base interactions energy: -605.099 where: short stacking energy: -212.370 Base-Backbone interact. energy: 0.936 local terms energy: -261.690055 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1002.970152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.970152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.370152 (E_RNA) where: Base-Base interactions energy: -551.920 where: short stacking energy: -226.596 Base-Backbone interact. energy: -0.435 local terms energy: -285.015013 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -820.662739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.662739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.662739 (E_RNA) where: Base-Base interactions energy: -455.786 where: short stacking energy: -191.376 Base-Backbone interact. energy: 1.029 local terms energy: -230.905562 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -783.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.802821 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -158.789 Base-Backbone interact. energy: 2.135 local terms energy: -211.803636 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1371.716083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.716083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.716083 (E_RNA) where: Base-Base interactions energy: -819.766 where: short stacking energy: -328.250 Base-Backbone interact. energy: -1.311 local terms energy: -361.639491 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -58.648 tors. eta vs tors. theta energy: -90.600 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1329.734932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.734932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.334932 (E_RNA) where: Base-Base interactions energy: -786.271 where: short stacking energy: -326.781 Base-Backbone interact. energy: 2.105 local terms energy: -351.168961 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -82.888 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -91.696 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1226.902847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.902847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.302847 (E_RNA) where: Base-Base interactions energy: -724.853 where: short stacking energy: -316.483 Base-Backbone interact. energy: -0.343 local terms energy: -327.106391 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1243.863930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.863930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.263930 (E_RNA) where: Base-Base interactions energy: -720.372 where: short stacking energy: -296.300 Base-Backbone interact. energy: -1.408 local terms energy: -329.484731 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -87.444 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1131.850555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.850555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.850555 (E_RNA) where: Base-Base interactions energy: -653.998 where: short stacking energy: -264.538 Base-Backbone interact. energy: 0.563 local terms energy: -307.415219 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1117.976681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.976681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.176681 (E_RNA) where: Base-Base interactions energy: -643.088 where: short stacking energy: -263.338 Base-Backbone interact. energy: 0.604 local terms energy: -293.692730 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1028.961775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.961775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.761775 (E_RNA) where: Base-Base interactions energy: -593.276 where: short stacking energy: -218.590 Base-Backbone interact. energy: -1.727 local terms energy: -255.758445 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1038.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.980566 (E_RNA) where: Base-Base interactions energy: -586.084 where: short stacking energy: -251.083 Base-Backbone interact. energy: 3.213 local terms energy: -292.110177 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -70.140 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -810.916146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.916146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.116146 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -170.131 Base-Backbone interact. energy: -1.602 local terms energy: -239.697057 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -807.842623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.842623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.042623 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -176.674 Base-Backbone interact. energy: -1.696 local terms energy: -243.416539 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1324.199389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.199389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.199389 (E_RNA) where: Base-Base interactions energy: -776.180 where: short stacking energy: -315.742 Base-Backbone interact. energy: -0.695 local terms energy: -358.323869 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1329.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.180829 (E_RNA) where: Base-Base interactions energy: -792.544 where: short stacking energy: -325.690 Base-Backbone interact. energy: -1.158 local terms energy: -341.479032 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -99.633 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1246.816108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.816108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.816108 (E_RNA) where: Base-Base interactions energy: -741.313 where: short stacking energy: -311.643 Base-Backbone interact. energy: -1.324 local terms energy: -315.179215 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1191.817088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.817088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.017088 (E_RNA) where: Base-Base interactions energy: -696.748 where: short stacking energy: -280.881 Base-Backbone interact. energy: 0.564 local terms energy: -322.832716 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1135.095443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.095443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.695443 (E_RNA) where: Base-Base interactions energy: -651.207 where: short stacking energy: -260.001 Base-Backbone interact. energy: -2.603 local terms energy: -295.885599 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1111.723403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.723403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.723403 (E_RNA) where: Base-Base interactions energy: -638.293 where: short stacking energy: -263.189 Base-Backbone interact. energy: -0.771 local terms energy: -301.659362 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1057.613829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.613829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.613829 (E_RNA) where: Base-Base interactions energy: -601.368 where: short stacking energy: -242.928 Base-Backbone interact. energy: -0.861 local terms energy: -275.384468 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1044.915187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.915187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.515187 (E_RNA) where: Base-Base interactions energy: -614.224 where: short stacking energy: -246.255 Base-Backbone interact. energy: -0.511 local terms energy: -262.780452 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -830.115514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.115514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.115514 (E_RNA) where: Base-Base interactions energy: -452.905 where: short stacking energy: -197.506 Base-Backbone interact. energy: -2.180 local terms energy: -240.030527 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -814.775314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.775314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.375314 (E_RNA) where: Base-Base interactions energy: -456.663 where: short stacking energy: -189.358 Base-Backbone interact. energy: -0.357 local terms energy: -226.355141 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1321.204740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.204740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.404740 (E_RNA) where: Base-Base interactions energy: -788.798 where: short stacking energy: -328.594 Base-Backbone interact. energy: -1.986 local terms energy: -339.620772 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -74.017 flat angles P-C4'-P energy: -57.372 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1331.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.949559 (E_RNA) where: Base-Base interactions energy: -796.974 where: short stacking energy: -317.093 Base-Backbone interact. energy: -3.587 local terms energy: -336.388015 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -93.252 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1265.425173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.425173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.425173 (E_RNA) where: Base-Base interactions energy: -754.388 where: short stacking energy: -313.827 Base-Backbone interact. energy: -1.436 local terms energy: -320.600319 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -70.162 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1197.966511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.966511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.966511 (E_RNA) where: Base-Base interactions energy: -695.442 where: short stacking energy: -287.064 Base-Backbone interact. energy: -1.825 local terms energy: -320.700050 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1165.335445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.335445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.135445 (E_RNA) where: Base-Base interactions energy: -674.512 where: short stacking energy: -282.548 Base-Backbone interact. energy: -2.264 local terms energy: -301.359706 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -65.920 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1110.603122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.603122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.603122 (E_RNA) where: Base-Base interactions energy: -658.038 where: short stacking energy: -277.396 Base-Backbone interact. energy: -2.036 local terms energy: -279.528934 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1048.439395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.439395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.039395 (E_RNA) where: Base-Base interactions energy: -611.692 where: short stacking energy: -230.005 Base-Backbone interact. energy: 0.853 local terms energy: -261.200262 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1001.492996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.492996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.492996 (E_RNA) where: Base-Base interactions energy: -604.953 where: short stacking energy: -247.833 Base-Backbone interact. energy: 4.002 local terms energy: -229.542386 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -839.119950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.119950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.119950 (E_RNA) where: Base-Base interactions energy: -458.959 where: short stacking energy: -200.589 Base-Backbone interact. energy: -1.562 local terms energy: -243.599261 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -828.141187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.141187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.941187 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -181.355 Base-Backbone interact. energy: -1.724 local terms energy: -248.042850 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1375.756324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.756324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.156324 (E_RNA) where: Base-Base interactions energy: -820.802 where: short stacking energy: -336.202 Base-Backbone interact. energy: -2.279 local terms energy: -360.075950 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -78.084 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -95.061 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1274.682129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.682129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.082129 (E_RNA) where: Base-Base interactions energy: -757.367 where: short stacking energy: -290.436 Base-Backbone interact. energy: -2.088 local terms energy: -322.626835 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1259.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.805675 (E_RNA) where: Base-Base interactions energy: -728.274 where: short stacking energy: -300.903 Base-Backbone interact. energy: -1.768 local terms energy: -340.763824 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -88.395 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1223.408216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.408216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.808216 (E_RNA) where: Base-Base interactions energy: -724.124 where: short stacking energy: -299.322 Base-Backbone interact. energy: -0.352 local terms energy: -324.332554 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1163.666983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.666983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.266983 (E_RNA) where: Base-Base interactions energy: -692.508 where: short stacking energy: -279.861 Base-Backbone interact. energy: 3.707 local terms energy: -289.465504 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1122.435310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.435310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.035310 (E_RNA) where: Base-Base interactions energy: -647.620 where: short stacking energy: -272.034 Base-Backbone interact. energy: 1.834 local terms energy: -309.249833 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1048.985341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.985341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.785341 (E_RNA) where: Base-Base interactions energy: -601.372 where: short stacking energy: -229.862 Base-Backbone interact. energy: -0.007 local terms energy: -278.406581 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1002.424368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.424368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.424368 (E_RNA) where: Base-Base interactions energy: -575.605 where: short stacking energy: -217.737 Base-Backbone interact. energy: -1.638 local terms energy: -254.181052 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -868.671158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.671158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.871158 (E_RNA) where: Base-Base interactions energy: -488.134 where: short stacking energy: -210.205 Base-Backbone interact. energy: 0.330 local terms energy: -244.067399 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -827.596637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.596637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.396637 (E_RNA) where: Base-Base interactions energy: -461.636 where: short stacking energy: -179.289 Base-Backbone interact. energy: 1.410 local terms energy: -234.171363 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1365.007072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.007072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.407072 (E_RNA) where: Base-Base interactions energy: -800.548 where: short stacking energy: -343.690 Base-Backbone interact. energy: -0.445 local terms energy: -371.413839 where: bonds (distance) C4'-P energy: -67.915 bonds (distance) P-C4' energy: -82.939 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -99.714 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1308.050546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.050546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.050546 (E_RNA) where: Base-Base interactions energy: -775.951 where: short stacking energy: -323.534 Base-Backbone interact. energy: -1.772 local terms energy: -341.327673 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1268.750716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.750716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.950716 (E_RNA) where: Base-Base interactions energy: -738.331 where: short stacking energy: -299.967 Base-Backbone interact. energy: -1.451 local terms energy: -338.168801 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -85.331 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1201.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.659705 (E_RNA) where: Base-Base interactions energy: -687.098 where: short stacking energy: -275.665 Base-Backbone interact. energy: -2.345 local terms energy: -328.217056 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -73.694 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1185.428096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.428096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.428096 (E_RNA) where: Base-Base interactions energy: -692.015 where: short stacking energy: -287.028 Base-Backbone interact. energy: -1.700 local terms energy: -311.712738 where: bonds (distance) C4'-P energy: -60.116 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -76.258 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1126.337009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.337009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.537009 (E_RNA) where: Base-Base interactions energy: -636.342 where: short stacking energy: -277.106 Base-Backbone interact. energy: -2.134 local terms energy: -315.060712 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1083.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.628709 (E_RNA) where: Base-Base interactions energy: -622.175 where: short stacking energy: -268.154 Base-Backbone interact. energy: 2.066 local terms energy: -286.519322 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1018.572788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.572788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.372788 (E_RNA) where: Base-Base interactions energy: -585.196 where: short stacking energy: -236.380 Base-Backbone interact. energy: -1.826 local terms energy: -262.351161 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -823.795253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.795253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795253 (E_RNA) where: Base-Base interactions energy: -471.502 where: short stacking energy: -184.851 Base-Backbone interact. energy: 1.468 local terms energy: -218.761458 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -824.063895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.063895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.863895 (E_RNA) where: Base-Base interactions energy: -451.489 where: short stacking energy: -187.829 Base-Backbone interact. energy: -1.547 local terms energy: -237.828042 where: bonds (distance) C4'-P energy: -59.217 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1335.375197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.375197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.375197 (E_RNA) where: Base-Base interactions energy: -795.728 where: short stacking energy: -307.503 Base-Backbone interact. energy: 1.133 local terms energy: -351.779849 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -77.656 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -92.613 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1313.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.979488 (E_RNA) where: Base-Base interactions energy: -762.032 where: short stacking energy: -310.829 Base-Backbone interact. energy: -1.939 local terms energy: -355.009117 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -87.242 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1279.834390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.834390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.434390 (E_RNA) where: Base-Base interactions energy: -753.260 where: short stacking energy: -334.576 Base-Backbone interact. energy: 1.127 local terms energy: -333.300988 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -94.847 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1182.969705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.969705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.569705 (E_RNA) where: Base-Base interactions energy: -679.243 where: short stacking energy: -280.470 Base-Backbone interact. energy: -0.961 local terms energy: -308.366100 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1210.060537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.060537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.860537 (E_RNA) where: Base-Base interactions energy: -721.151 where: short stacking energy: -318.869 Base-Backbone interact. energy: -0.044 local terms energy: -310.664719 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -83.744 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1098.768264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.768264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.968264 (E_RNA) where: Base-Base interactions energy: -635.638 where: short stacking energy: -254.321 Base-Backbone interact. energy: -0.815 local terms energy: -289.515417 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1057.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.405587 (E_RNA) where: Base-Base interactions energy: -618.023 where: short stacking energy: -251.447 Base-Backbone interact. energy: 3.083 local terms energy: -271.466358 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1005.683670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.883670 (E_RNA) where: Base-Base interactions energy: -570.925 where: short stacking energy: -235.692 Base-Backbone interact. energy: -1.129 local terms energy: -269.829113 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -883.641339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.641339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.441339 (E_RNA) where: Base-Base interactions energy: -485.060 where: short stacking energy: -203.985 Base-Backbone interact. energy: -0.271 local terms energy: -265.110408 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -815.037692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.037692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.237692 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -181.422 Base-Backbone interact. energy: -1.674 local terms energy: -238.991724 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1369.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.132263 (E_RNA) where: Base-Base interactions energy: -824.598 where: short stacking energy: -353.229 Base-Backbone interact. energy: -2.480 local terms energy: -352.054189 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -83.071 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -92.887 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1333.925850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.925850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.125850 (E_RNA) where: Base-Base interactions energy: -784.634 where: short stacking energy: -330.836 Base-Backbone interact. energy: -2.752 local terms energy: -355.739843 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -76.810 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -92.535 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1263.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.101451 (E_RNA) where: Base-Base interactions energy: -722.279 where: short stacking energy: -314.640 Base-Backbone interact. energy: -0.302 local terms energy: -350.520952 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -78.584 flat angles C4'-P-C4' energy: -76.010 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -83.233 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1214.745787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.745787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.745787 (E_RNA) where: Base-Base interactions energy: -706.668 where: short stacking energy: -303.303 Base-Backbone interact. energy: 0.130 local terms energy: -328.207970 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -80.208 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1179.599982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.599982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.799982 (E_RNA) where: Base-Base interactions energy: -684.780 where: short stacking energy: -254.794 Base-Backbone interact. energy: -1.226 local terms energy: -302.793823 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1119.472566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.472566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.272566 (E_RNA) where: Base-Base interactions energy: -661.640 where: short stacking energy: -261.245 Base-Backbone interact. energy: 0.473 local terms energy: -280.105605 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1084.791961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.791961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.591961 (E_RNA) where: Base-Base interactions energy: -619.553 where: short stacking energy: -268.476 Base-Backbone interact. energy: 1.612 local terms energy: -297.651490 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -72.552 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1002.673997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.673997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.273997 (E_RNA) where: Base-Base interactions energy: -566.064 where: short stacking energy: -213.604 Base-Backbone interact. energy: -1.385 local terms energy: -267.825573 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -809.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.590342 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -173.460 Base-Backbone interact. energy: -3.700 local terms energy: -245.540032 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -781.754588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.754588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.754588 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -167.249 Base-Backbone interact. energy: -2.973 local terms energy: -234.997251 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -48.690 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1356.363362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.363362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.563362 (E_RNA) where: Base-Base interactions energy: -806.335 where: short stacking energy: -327.487 Base-Backbone interact. energy: 3.402 local terms energy: -362.630449 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -81.638 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -93.818 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1297.095095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.095095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.295095 (E_RNA) where: Base-Base interactions energy: -759.945 where: short stacking energy: -310.254 Base-Backbone interact. energy: 0.428 local terms energy: -346.778700 where: bonds (distance) C4'-P energy: -66.303 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -76.463 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -84.228 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1274.292728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.292728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.892728 (E_RNA) where: Base-Base interactions energy: -744.185 where: short stacking energy: -305.075 Base-Backbone interact. energy: -2.148 local terms energy: -333.559510 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1209.160821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.160821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.160821 (E_RNA) where: Base-Base interactions energy: -730.229 where: short stacking energy: -294.303 Base-Backbone interact. energy: -1.086 local terms energy: -306.844897 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1176.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.673049 (E_RNA) where: Base-Base interactions energy: -677.807 where: short stacking energy: -255.897 Base-Backbone interact. energy: -0.634 local terms energy: -303.232382 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1102.712729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.712729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.512729 (E_RNA) where: Base-Base interactions energy: -625.246 where: short stacking energy: -230.765 Base-Backbone interact. energy: -1.073 local terms energy: -298.193788 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1027.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.898501 (E_RNA) where: Base-Base interactions energy: -580.835 where: short stacking energy: -232.500 Base-Backbone interact. energy: 3.081 local terms energy: -279.144024 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1099.801896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.801896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.401896 (E_RNA) where: Base-Base interactions energy: -627.792 where: short stacking energy: -261.783 Base-Backbone interact. energy: -0.352 local terms energy: -304.257952 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -807.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.579257 (E_RNA) where: Base-Base interactions energy: -455.840 where: short stacking energy: -195.897 Base-Backbone interact. energy: -1.287 local terms energy: -219.452702 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -780.912178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.912178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.112178 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -184.756 Base-Backbone interact. energy: 2.077 local terms energy: -229.890407 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1363.184713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.184713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.584713 (E_RNA) where: Base-Base interactions energy: -801.537 where: short stacking energy: -337.983 Base-Backbone interact. energy: -2.828 local terms energy: -366.219916 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -99.673 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1333.736427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.736427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.736427 (E_RNA) where: Base-Base interactions energy: -796.648 where: short stacking energy: -314.435 Base-Backbone interact. energy: -2.446 local terms energy: -345.642670 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -89.108 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1279.546028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.546028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.146028 (E_RNA) where: Base-Base interactions energy: -745.197 where: short stacking energy: -316.481 Base-Backbone interact. energy: 4.073 local terms energy: -344.022675 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -72.812 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1206.191461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.191461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.391461 (E_RNA) where: Base-Base interactions energy: -698.289 where: short stacking energy: -276.105 Base-Backbone interact. energy: -0.890 local terms energy: -316.212889 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1190.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.615721 (E_RNA) where: Base-Base interactions energy: -681.935 where: short stacking energy: -293.722 Base-Backbone interact. energy: -0.054 local terms energy: -333.627163 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -80.939 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1108.848640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.848640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.048640 (E_RNA) where: Base-Base interactions energy: -635.658 where: short stacking energy: -268.160 Base-Backbone interact. energy: -0.585 local terms energy: -299.805872 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -67.296 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1062.645746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.645746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.845746 (E_RNA) where: Base-Base interactions energy: -624.486 where: short stacking energy: -228.618 Base-Backbone interact. energy: 0.174 local terms energy: -256.534274 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1080.524719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.524719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.524719 (E_RNA) where: Base-Base interactions energy: -615.963 where: short stacking energy: -257.997 Base-Backbone interact. energy: -1.796 local terms energy: -291.765671 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -821.936801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.936801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.736801 (E_RNA) where: Base-Base interactions energy: -463.530 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.059 local terms energy: -225.147774 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -780.502538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.502538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.502538 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.591 local terms energy: -221.887711 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1358.250144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.250144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.250144 (E_RNA) where: Base-Base interactions energy: -800.541 where: short stacking energy: -332.524 Base-Backbone interact. energy: 0.193 local terms energy: -368.901818 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -94.371 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1343.960535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.960535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.560535 (E_RNA) where: Base-Base interactions energy: -792.476 where: short stacking energy: -319.232 Base-Backbone interact. energy: -0.163 local terms energy: -356.921549 where: bonds (distance) C4'-P energy: -75.279 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -72.603 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -93.342 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1303.743188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.743188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.343188 (E_RNA) where: Base-Base interactions energy: -769.975 where: short stacking energy: -323.250 Base-Backbone interact. energy: 0.002 local terms energy: -339.370803 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -64.072 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -98.333 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1192.578306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.578306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.178306 (E_RNA) where: Base-Base interactions energy: -686.021 where: short stacking energy: -262.727 Base-Backbone interact. energy: 3.026 local terms energy: -315.183398 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -67.217 flat angles C4'-P-C4' energy: -69.149 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1168.251600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.251600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.851600 (E_RNA) where: Base-Base interactions energy: -677.659 where: short stacking energy: -268.921 Base-Backbone interact. energy: 2.847 local terms energy: -317.039052 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -72.968 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1042.226734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.226734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.226734 (E_RNA) where: Base-Base interactions energy: -581.851 where: short stacking energy: -243.564 Base-Backbone interact. energy: -0.682 local terms energy: -288.693948 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1096.157341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.157341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.557341 (E_RNA) where: Base-Base interactions energy: -661.517 where: short stacking energy: -245.539 Base-Backbone interact. energy: -3.856 local terms energy: -256.184688 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1091.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.664247 (E_RNA) where: Base-Base interactions energy: -656.266 where: short stacking energy: -270.468 Base-Backbone interact. energy: -1.077 local terms energy: -265.321123 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -826.312148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.312148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.712148 (E_RNA) where: Base-Base interactions energy: -460.345 where: short stacking energy: -191.456 Base-Backbone interact. energy: 0.143 local terms energy: -236.510691 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -781.936769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.936769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.136769 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.487 local terms energy: -231.347279 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1369.069206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.069206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.869206 (E_RNA) where: Base-Base interactions energy: -808.267 where: short stacking energy: -330.292 Base-Backbone interact. energy: -0.703 local terms energy: -372.898878 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1331.117768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.117768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.117768 (E_RNA) where: Base-Base interactions energy: -789.393 where: short stacking energy: -333.631 Base-Backbone interact. energy: -2.084 local terms energy: -350.640983 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -95.701 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1282.339445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.339445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.539445 (E_RNA) where: Base-Base interactions energy: -744.627 where: short stacking energy: -320.407 Base-Backbone interact. energy: -2.307 local terms energy: -344.605856 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -92.391 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1181.696800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.696800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.496800 (E_RNA) where: Base-Base interactions energy: -675.164 where: short stacking energy: -246.359 Base-Backbone interact. energy: -1.214 local terms energy: -318.118572 where: bonds (distance) C4'-P energy: -70.214 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1200.861873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.861873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.661873 (E_RNA) where: Base-Base interactions energy: -703.163 where: short stacking energy: -285.406 Base-Backbone interact. energy: -1.172 local terms energy: -318.326925 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1158.161046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.161046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.961046 (E_RNA) where: Base-Base interactions energy: -692.590 where: short stacking energy: -268.534 Base-Backbone interact. energy: -0.567 local terms energy: -286.803290 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1022.638036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.638036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.438036 (E_RNA) where: Base-Base interactions energy: -575.886 where: short stacking energy: -234.262 Base-Backbone interact. energy: 0.412 local terms energy: -277.964270 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1048.214624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.214624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.414624 (E_RNA) where: Base-Base interactions energy: -599.176 where: short stacking energy: -242.656 Base-Backbone interact. energy: -2.174 local terms energy: -283.064633 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -827.979637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.979637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.179637 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -202.366 Base-Backbone interact. energy: 1.456 local terms energy: -250.556316 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -777.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.129197 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -174.152 Base-Backbone interact. energy: 2.246 local terms energy: -240.710462 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1350.978307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.978307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.978307 (E_RNA) where: Base-Base interactions energy: -809.518 where: short stacking energy: -322.738 Base-Backbone interact. energy: -0.330 local terms energy: -352.130252 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -73.228 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -93.287 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1321.272380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.272380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.672380 (E_RNA) where: Base-Base interactions energy: -776.005 where: short stacking energy: -316.319 Base-Backbone interact. energy: -2.754 local terms energy: -349.913231 where: bonds (distance) C4'-P energy: -71.683 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1291.684268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.684268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.684268 (E_RNA) where: Base-Base interactions energy: -765.441 where: short stacking energy: -304.724 Base-Backbone interact. energy: -0.960 local terms energy: -336.283539 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -75.318 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -93.914 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1242.153535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.153535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.553535 (E_RNA) where: Base-Base interactions energy: -735.809 where: short stacking energy: -280.507 Base-Backbone interact. energy: -1.635 local terms energy: -312.109257 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1183.195290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.195290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.795290 (E_RNA) where: Base-Base interactions energy: -695.700 where: short stacking energy: -293.835 Base-Backbone interact. energy: -1.430 local terms energy: -309.665049 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1156.117473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.117473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.917473 (E_RNA) where: Base-Base interactions energy: -700.653 where: short stacking energy: -265.571 Base-Backbone interact. energy: 0.057 local terms energy: -277.321728 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1110.735013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.735013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.935013 (E_RNA) where: Base-Base interactions energy: -621.290 where: short stacking energy: -251.190 Base-Backbone interact. energy: -1.925 local terms energy: -314.720081 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -72.021 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1035.223094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.223094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.023094 (E_RNA) where: Base-Base interactions energy: -598.052 where: short stacking energy: -249.374 Base-Backbone interact. energy: 0.871 local terms energy: -268.841994 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -794.478807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.478807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.878807 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -189.156 Base-Backbone interact. energy: -2.766 local terms energy: -239.354735 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -803.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.626833 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -187.655 Base-Backbone interact. energy: 3.464 local terms energy: -238.658892 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1361.306865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.306865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.706865 (E_RNA) where: Base-Base interactions energy: -823.789 where: short stacking energy: -339.375 Base-Backbone interact. energy: -1.588 local terms energy: -343.329672 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -92.014 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1324.930264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.930264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.130264 (E_RNA) where: Base-Base interactions energy: -792.523 where: short stacking energy: -316.484 Base-Backbone interact. energy: -2.139 local terms energy: -339.467441 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -94.486 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1277.050279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.050279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.250279 (E_RNA) where: Base-Base interactions energy: -759.707 where: short stacking energy: -313.355 Base-Backbone interact. energy: -3.541 local terms energy: -332.002591 where: bonds (distance) C4'-P energy: -65.882 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -84.767 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1214.395554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.395554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.595554 (E_RNA) where: Base-Base interactions energy: -716.163 where: short stacking energy: -269.705 Base-Backbone interact. energy: 0.044 local terms energy: -307.477174 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1183.885654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.885654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.285654 (E_RNA) where: Base-Base interactions energy: -684.572 where: short stacking energy: -292.714 Base-Backbone interact. energy: -0.913 local terms energy: -323.799997 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -84.166 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1121.050139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.050139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.650139 (E_RNA) where: Base-Base interactions energy: -643.602 where: short stacking energy: -240.149 Base-Backbone interact. energy: -0.131 local terms energy: -300.917366 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -67.470 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1124.626731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.626731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.626731 (E_RNA) where: Base-Base interactions energy: -660.555 where: short stacking energy: -273.393 Base-Backbone interact. energy: 6.543 local terms energy: -299.614872 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1032.374782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.374782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.374782 (E_RNA) where: Base-Base interactions energy: -583.330 where: short stacking energy: -250.539 Base-Backbone interact. energy: -1.952 local terms energy: -276.093114 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -812.580640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.580640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.180640 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -193.849 Base-Backbone interact. energy: 1.762 local terms energy: -253.914735 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -775.192028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.192028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.192028 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -171.485 Base-Backbone interact. energy: -1.670 local terms energy: -226.553539 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1357.446325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.446325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.646325 (E_RNA) where: Base-Base interactions energy: -808.281 where: short stacking energy: -332.421 Base-Backbone interact. energy: -0.894 local terms energy: -357.471823 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -90.386 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1328.490607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.490607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.090607 (E_RNA) where: Base-Base interactions energy: -779.379 where: short stacking energy: -330.824 Base-Backbone interact. energy: -3.228 local terms energy: -351.484325 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -95.767 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1304.220602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.220602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.820602 (E_RNA) where: Base-Base interactions energy: -767.469 where: short stacking energy: -342.243 Base-Backbone interact. energy: -0.810 local terms energy: -350.541557 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -78.072 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -102.736 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1252.581258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.181258 (E_RNA) where: Base-Base interactions energy: -731.580 where: short stacking energy: -284.296 Base-Backbone interact. energy: -1.347 local terms energy: -325.254627 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1158.992518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.992518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.592518 (E_RNA) where: Base-Base interactions energy: -699.801 where: short stacking energy: -255.443 Base-Backbone interact. energy: 3.333 local terms energy: -286.124366 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1166.965515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.965515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.765515 (E_RNA) where: Base-Base interactions energy: -682.830 where: short stacking energy: -277.942 Base-Backbone interact. energy: -1.475 local terms energy: -304.459729 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1067.167714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.167714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.767714 (E_RNA) where: Base-Base interactions energy: -599.460 where: short stacking energy: -267.100 Base-Backbone interact. energy: -1.476 local terms energy: -298.831404 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -988.998831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.998831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.398831 (E_RNA) where: Base-Base interactions energy: -565.735 where: short stacking energy: -238.060 Base-Backbone interact. energy: 8.620 local terms energy: -266.283820 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -776.844690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.844690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.844690 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -181.440 Base-Backbone interact. energy: 0.840 local terms energy: -245.821969 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -808.552706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.552706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.352706 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -186.242 Base-Backbone interact. energy: -0.786 local terms energy: -234.585878 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1372.043401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.043401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.843401 (E_RNA) where: Base-Base interactions energy: -845.364 where: short stacking energy: -337.112 Base-Backbone interact. energy: -2.362 local terms energy: -337.116933 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -95.596 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1307.726275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.726275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.126275 (E_RNA) where: Base-Base interactions energy: -759.887 where: short stacking energy: -323.385 Base-Backbone interact. energy: -1.117 local terms energy: -354.122057 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -70.341 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -94.051 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1304.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.056062 (E_RNA) where: Base-Base interactions energy: -782.502 where: short stacking energy: -323.008 Base-Backbone interact. energy: -0.138 local terms energy: -332.416198 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1171.943498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.943498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.743498 (E_RNA) where: Base-Base interactions energy: -686.223 where: short stacking energy: -275.701 Base-Backbone interact. energy: -3.165 local terms energy: -304.354719 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1206.660544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.660544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.860544 (E_RNA) where: Base-Base interactions energy: -703.164 where: short stacking energy: -275.835 Base-Backbone interact. energy: -0.627 local terms energy: -312.069922 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -74.330 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1143.549658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.549658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.149658 (E_RNA) where: Base-Base interactions energy: -654.471 where: short stacking energy: -263.664 Base-Backbone interact. energy: -1.367 local terms energy: -311.311721 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1113.145727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.145727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.145727 (E_RNA) where: Base-Base interactions energy: -645.403 where: short stacking energy: -272.031 Base-Backbone interact. energy: -0.773 local terms energy: -295.969357 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -79.107 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1017.134569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.134569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.734569 (E_RNA) where: Base-Base interactions energy: -574.050 where: short stacking energy: -241.256 Base-Backbone interact. energy: 1.514 local terms energy: -277.197916 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -756.851980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.851980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.451980 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.825 local terms energy: -224.697889 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -812.648727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.648727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.448727 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -192.338 Base-Backbone interact. energy: -1.772 local terms energy: -242.981921 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1365.240808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.240808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.640808 (E_RNA) where: Base-Base interactions energy: -814.251 where: short stacking energy: -344.873 Base-Backbone interact. energy: -0.923 local terms energy: -357.466675 where: bonds (distance) C4'-P energy: -68.836 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -78.755 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1306.771646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.771646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.371646 (E_RNA) where: Base-Base interactions energy: -773.013 where: short stacking energy: -330.130 Base-Backbone interact. energy: -1.949 local terms energy: -337.410054 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -92.471 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1296.316283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.316283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.716283 (E_RNA) where: Base-Base interactions energy: -773.814 where: short stacking energy: -320.345 Base-Backbone interact. energy: -0.770 local terms energy: -329.131572 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -90.586 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1176.591277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.591277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.191277 (E_RNA) where: Base-Base interactions energy: -690.678 where: short stacking energy: -267.506 Base-Backbone interact. energy: -3.612 local terms energy: -305.901426 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1190.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.639789 (E_RNA) where: Base-Base interactions energy: -691.896 where: short stacking energy: -260.242 Base-Backbone interact. energy: 2.213 local terms energy: -309.956870 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -76.371 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1112.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.527161 (E_RNA) where: Base-Base interactions energy: -643.987 where: short stacking energy: -272.459 Base-Backbone interact. energy: 1.758 local terms energy: -292.297964 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1101.069408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.269408 (E_RNA) where: Base-Base interactions energy: -614.586 where: short stacking energy: -262.839 Base-Backbone interact. energy: 2.060 local terms energy: -315.742969 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -991.620630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.620630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.220630 (E_RNA) where: Base-Base interactions energy: -558.119 where: short stacking energy: -231.181 Base-Backbone interact. energy: 0.250 local terms energy: -266.350949 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -857.527804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.527804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.727804 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -203.079 Base-Backbone interact. energy: -0.929 local terms energy: -251.491931 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -723.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873318 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -146.606 Base-Backbone interact. energy: -3.077 local terms energy: -196.158426 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1384.698898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.698898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.298898 (E_RNA) where: Base-Base interactions energy: -816.478 where: short stacking energy: -349.807 Base-Backbone interact. energy: -3.234 local terms energy: -370.586090 where: bonds (distance) C4'-P energy: -70.793 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -80.531 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1315.734237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.734237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.334237 (E_RNA) where: Base-Base interactions energy: -778.995 where: short stacking energy: -331.386 Base-Backbone interact. energy: -0.430 local terms energy: -341.909757 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1282.784758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.784758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.784758 (E_RNA) where: Base-Base interactions energy: -752.558 where: short stacking energy: -322.137 Base-Backbone interact. energy: -1.076 local terms energy: -340.150824 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -96.399 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1238.857473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.857473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.857473 (E_RNA) where: Base-Base interactions energy: -725.570 where: short stacking energy: -271.765 Base-Backbone interact. energy: -4.148 local terms energy: -320.139527 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1178.756318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.756318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.756318 (E_RNA) where: Base-Base interactions energy: -704.318 where: short stacking energy: -279.347 Base-Backbone interact. energy: 1.179 local terms energy: -295.617450 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1144.623884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.623884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.423884 (E_RNA) where: Base-Base interactions energy: -672.411 where: short stacking energy: -260.924 Base-Backbone interact. energy: -1.381 local terms energy: -301.632853 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1059.828677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.828677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.228677 (E_RNA) where: Base-Base interactions energy: -606.614 where: short stacking energy: -230.538 Base-Backbone interact. energy: -0.879 local terms energy: -286.736362 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -72.036 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1012.697567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.697567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.297567 (E_RNA) where: Base-Base interactions energy: -585.863 where: short stacking energy: -239.030 Base-Backbone interact. energy: -1.022 local terms energy: -258.412348 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -793.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.383350 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -165.080 Base-Backbone interact. energy: 1.086 local terms energy: -232.414051 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -70.258 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -777.035297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.035297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.035297 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.305 local terms energy: -244.996840 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1375.203162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.203162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.803162 (E_RNA) where: Base-Base interactions energy: -814.433 where: short stacking energy: -337.378 Base-Backbone interact. energy: -1.401 local terms energy: -364.969070 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -95.878 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1318.459037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.459037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.659037 (E_RNA) where: Base-Base interactions energy: -783.107 where: short stacking energy: -327.657 Base-Backbone interact. energy: -1.814 local terms energy: -342.737749 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -58.415 tors. eta vs tors. theta energy: -94.205 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1245.479614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.479614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.879614 (E_RNA) where: Base-Base interactions energy: -725.972 where: short stacking energy: -289.328 Base-Backbone interact. energy: -1.783 local terms energy: -325.124377 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1260.151268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.151268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.551268 (E_RNA) where: Base-Base interactions energy: -744.691 where: short stacking energy: -314.406 Base-Backbone interact. energy: -0.446 local terms energy: -322.414658 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -86.457 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1119.638217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.638217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.038217 (E_RNA) where: Base-Base interactions energy: -646.387 where: short stacking energy: -270.532 Base-Backbone interact. energy: -0.850 local terms energy: -306.800957 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1130.855909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.855909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.055909 (E_RNA) where: Base-Base interactions energy: -670.989 where: short stacking energy: -261.278 Base-Backbone interact. energy: -0.143 local terms energy: -286.924170 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1075.460416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.460416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.460416 (E_RNA) where: Base-Base interactions energy: -616.757 where: short stacking energy: -234.505 Base-Backbone interact. energy: -0.529 local terms energy: -287.174779 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1027.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.687275 (E_RNA) where: Base-Base interactions energy: -574.922 where: short stacking energy: -236.824 Base-Backbone interact. energy: 2.015 local terms energy: -288.779901 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -64.638 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -787.787509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.787509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.587509 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -185.148 Base-Backbone interact. energy: 0.806 local terms energy: -221.422861 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -775.593079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.593079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.193079 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -181.062 Base-Backbone interact. energy: 1.675 local terms energy: -232.545251 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1391.145938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.145938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.345938 (E_RNA) where: Base-Base interactions energy: -823.565 where: short stacking energy: -334.079 Base-Backbone interact. energy: -2.976 local terms energy: -373.804772 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1314.884307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.884307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.484307 (E_RNA) where: Base-Base interactions energy: -774.389 where: short stacking energy: -321.951 Base-Backbone interact. energy: 1.783 local terms energy: -347.878939 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -92.470 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1320.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.178578 (E_RNA) where: Base-Base interactions energy: -803.161 where: short stacking energy: -318.069 Base-Backbone interact. energy: 3.581 local terms energy: -331.599054 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1257.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.240023 (E_RNA) where: Base-Base interactions energy: -745.249 where: short stacking energy: -302.345 Base-Backbone interact. energy: 0.189 local terms energy: -320.180599 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -88.039 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1128.219942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.219942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.019942 (E_RNA) where: Base-Base interactions energy: -660.923 where: short stacking energy: -291.813 Base-Backbone interact. energy: -1.244 local terms energy: -296.852897 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -73.781 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1103.167520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.167520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.567520 (E_RNA) where: Base-Base interactions energy: -644.258 where: short stacking energy: -246.129 Base-Backbone interact. energy: 0.898 local terms energy: -285.208034 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1072.388301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.388301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.988301 (E_RNA) where: Base-Base interactions energy: -630.273 where: short stacking energy: -258.539 Base-Backbone interact. energy: -0.508 local terms energy: -274.207574 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -48.595 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1047.800120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.800120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.200120 (E_RNA) where: Base-Base interactions energy: -615.241 where: short stacking energy: -259.967 Base-Backbone interact. energy: 3.107 local terms energy: -270.065871 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -60.647 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -839.846733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.846733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.846733 (E_RNA) where: Base-Base interactions energy: -457.629 where: short stacking energy: -193.426 Base-Backbone interact. energy: -1.492 local terms energy: -245.725694 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -770.802456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.802456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.602456 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -184.426 Base-Backbone interact. energy: -3.196 local terms energy: -225.078452 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1350.594511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.594511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.194511 (E_RNA) where: Base-Base interactions energy: -785.496 where: short stacking energy: -342.380 Base-Backbone interact. energy: -0.447 local terms energy: -370.251574 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -98.986 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1340.228743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.228743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.428743 (E_RNA) where: Base-Base interactions energy: -790.676 where: short stacking energy: -331.362 Base-Backbone interact. energy: -2.216 local terms energy: -356.536624 where: bonds (distance) C4'-P energy: -71.578 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -80.425 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1302.701097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.701097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.301097 (E_RNA) where: Base-Base interactions energy: -765.861 where: short stacking energy: -294.346 Base-Backbone interact. energy: 0.037 local terms energy: -342.477168 where: bonds (distance) C4'-P energy: -66.347 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -84.996 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1240.297086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.297086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.897086 (E_RNA) where: Base-Base interactions energy: -738.128 where: short stacking energy: -309.666 Base-Backbone interact. energy: -1.946 local terms energy: -305.822578 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -83.689 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1118.409932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.409932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.609932 (E_RNA) where: Base-Base interactions energy: -629.487 where: short stacking energy: -270.663 Base-Backbone interact. energy: -0.417 local terms energy: -315.706268 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1105.379337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.379337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.979337 (E_RNA) where: Base-Base interactions energy: -623.235 where: short stacking energy: -241.363 Base-Backbone interact. energy: 0.992 local terms energy: -306.736442 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1045.065410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.065410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.665410 (E_RNA) where: Base-Base interactions energy: -595.176 where: short stacking energy: -248.891 Base-Backbone interact. energy: 0.138 local terms energy: -282.627690 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1046.190138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.190138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.790138 (E_RNA) where: Base-Base interactions energy: -591.925 where: short stacking energy: -225.941 Base-Backbone interact. energy: -0.770 local terms energy: -286.095003 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -867.193143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.193143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.993143 (E_RNA) where: Base-Base interactions energy: -485.985 where: short stacking energy: -195.580 Base-Backbone interact. energy: -0.885 local terms energy: -247.122541 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -70.491 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -734.988179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.988179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.588179 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -165.620 Base-Backbone interact. energy: -1.497 local terms energy: -216.387704 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1354.690327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.690327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.090327 (E_RNA) where: Base-Base interactions energy: -798.759 where: short stacking energy: -333.572 Base-Backbone interact. energy: -2.122 local terms energy: -361.209632 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1331.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.703583 (E_RNA) where: Base-Base interactions energy: -791.743 where: short stacking energy: -310.431 Base-Backbone interact. energy: -0.341 local terms energy: -350.620335 where: bonds (distance) C4'-P energy: -74.815 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -81.599 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1294.382297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.382297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.582297 (E_RNA) where: Base-Base interactions energy: -764.941 where: short stacking energy: -311.941 Base-Backbone interact. energy: 1.726 local terms energy: -340.367100 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1252.223288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.223288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.823288 (E_RNA) where: Base-Base interactions energy: -723.253 where: short stacking energy: -296.634 Base-Backbone interact. energy: -2.327 local terms energy: -332.242867 where: bonds (distance) C4'-P energy: -66.587 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1134.359454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.359454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.359454 (E_RNA) where: Base-Base interactions energy: -664.121 where: short stacking energy: -274.748 Base-Backbone interact. energy: -4.055 local terms energy: -295.183236 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1107.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.093073 (E_RNA) where: Base-Base interactions energy: -635.752 where: short stacking energy: -248.565 Base-Backbone interact. energy: 2.920 local terms energy: -293.260688 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1041.236596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.236596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.436596 (E_RNA) where: Base-Base interactions energy: -569.636 where: short stacking energy: -250.461 Base-Backbone interact. energy: 1.637 local terms energy: -300.437793 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1055.499404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.499404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.099404 (E_RNA) where: Base-Base interactions energy: -621.170 where: short stacking energy: -253.778 Base-Backbone interact. energy: 0.084 local terms energy: -267.013519 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -848.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.124637 (E_RNA) where: Base-Base interactions energy: -486.971 where: short stacking energy: -209.417 Base-Backbone interact. energy: 4.222 local terms energy: -241.375616 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -734.421129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.421129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.421129 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -162.498 Base-Backbone interact. energy: -2.212 local terms energy: -235.880494 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1362.468704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.468704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.068704 (E_RNA) where: Base-Base interactions energy: -799.765 where: short stacking energy: -334.971 Base-Backbone interact. energy: 0.090 local terms energy: -368.393482 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -74.359 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -99.169 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1331.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.161290 (E_RNA) where: Base-Base interactions energy: -795.970 where: short stacking energy: -312.884 Base-Backbone interact. energy: 1.574 local terms energy: -342.765598 where: bonds (distance) C4'-P energy: -64.937 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -89.910 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1287.367193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.367193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.567193 (E_RNA) where: Base-Base interactions energy: -766.198 where: short stacking energy: -299.206 Base-Backbone interact. energy: -2.217 local terms energy: -328.152176 where: bonds (distance) C4'-P energy: -61.453 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1291.308786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.308786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.708786 (E_RNA) where: Base-Base interactions energy: -764.710 where: short stacking energy: -302.242 Base-Backbone interact. energy: -1.395 local terms energy: -332.603534 where: bonds (distance) C4'-P energy: -65.931 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -87.742 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1149.411879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.411879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.011879 (E_RNA) where: Base-Base interactions energy: -664.708 where: short stacking energy: -282.610 Base-Backbone interact. energy: 0.043 local terms energy: -317.346651 where: bonds (distance) C4'-P energy: -60.499 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1073.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.770625 (E_RNA) where: Base-Base interactions energy: -640.382 where: short stacking energy: -251.591 Base-Backbone interact. energy: 0.783 local terms energy: -257.171596 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1067.697443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.697443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.297443 (E_RNA) where: Base-Base interactions energy: -617.864 where: short stacking energy: -260.414 Base-Backbone interact. energy: 0.006 local terms energy: -282.439431 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1021.238820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.238820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.038820 (E_RNA) where: Base-Base interactions energy: -569.200 where: short stacking energy: -217.587 Base-Backbone interact. energy: -1.861 local terms energy: -280.977821 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -897.669438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.669438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.269438 (E_RNA) where: Base-Base interactions energy: -506.810 where: short stacking energy: -215.764 Base-Backbone interact. energy: -0.655 local terms energy: -258.803857 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -740.193384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.193384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.793384 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.130 local terms energy: -211.102014 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1355.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.466947 (E_RNA) where: Base-Base interactions energy: -809.630 where: short stacking energy: -335.806 Base-Backbone interact. energy: 0.005 local terms energy: -351.842249 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -74.329 flat angles C4'-P-C4' energy: -69.382 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -94.760 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1347.261768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.261768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.661768 (E_RNA) where: Base-Base interactions energy: -811.507 where: short stacking energy: -326.228 Base-Backbone interact. energy: -0.798 local terms energy: -342.356988 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -78.008 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1286.023703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.023703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.423703 (E_RNA) where: Base-Base interactions energy: -771.828 where: short stacking energy: -296.113 Base-Backbone interact. energy: -0.028 local terms energy: -321.567416 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -86.089 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1255.655584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.655584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.055584 (E_RNA) where: Base-Base interactions energy: -737.809 where: short stacking energy: -301.927 Base-Backbone interact. energy: -1.173 local terms energy: -324.073646 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -92.658 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1164.942178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.542178 (E_RNA) where: Base-Base interactions energy: -693.275 where: short stacking energy: -298.979 Base-Backbone interact. energy: -1.097 local terms energy: -303.170305 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1071.131447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.531447 (E_RNA) where: Base-Base interactions energy: -616.347 where: short stacking energy: -250.898 Base-Backbone interact. energy: -1.432 local terms energy: -278.753000 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1034.120870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.120870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.720870 (E_RNA) where: Base-Base interactions energy: -573.103 where: short stacking energy: -247.966 Base-Backbone interact. energy: -1.467 local terms energy: -292.151766 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1003.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.459111 (E_RNA) where: Base-Base interactions energy: -571.439 where: short stacking energy: -237.563 Base-Backbone interact. energy: -0.421 local terms energy: -273.599093 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -858.494724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.494724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.494724 (E_RNA) where: Base-Base interactions energy: -460.328 where: short stacking energy: -186.791 Base-Backbone interact. energy: 2.072 local terms energy: -265.238338 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -732.556052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.556052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.756052 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.434 local terms energy: -211.852449 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1340.171679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.171679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.571679 (E_RNA) where: Base-Base interactions energy: -785.134 where: short stacking energy: -322.457 Base-Backbone interact. energy: -0.702 local terms energy: -361.735114 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -82.867 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1354.225602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.225602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.225602 (E_RNA) where: Base-Base interactions energy: -813.442 where: short stacking energy: -347.040 Base-Backbone interact. energy: 2.015 local terms energy: -353.798473 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -100.167 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1307.347177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.347177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.747177 (E_RNA) where: Base-Base interactions energy: -754.320 where: short stacking energy: -324.553 Base-Backbone interact. energy: 0.492 local terms energy: -360.919739 where: bonds (distance) C4'-P energy: -78.693 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -103.851 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1260.826447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.826447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.026447 (E_RNA) where: Base-Base interactions energy: -751.120 where: short stacking energy: -277.147 Base-Backbone interact. energy: 1.867 local terms energy: -320.772903 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1165.261940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.261940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.661940 (E_RNA) where: Base-Base interactions energy: -672.898 where: short stacking energy: -261.824 Base-Backbone interact. energy: -0.790 local terms energy: -316.973659 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1098.152612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.152612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.752612 (E_RNA) where: Base-Base interactions energy: -633.500 where: short stacking energy: -252.940 Base-Backbone interact. energy: 6.162 local terms energy: -294.413771 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1057.083203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.083203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.883203 (E_RNA) where: Base-Base interactions energy: -608.040 where: short stacking energy: -260.688 Base-Backbone interact. energy: 1.235 local terms energy: -281.078186 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1016.547614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.547614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.347614 (E_RNA) where: Base-Base interactions energy: -574.644 where: short stacking energy: -242.113 Base-Backbone interact. energy: -0.126 local terms energy: -272.577797 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -853.409859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.409859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.809859 (E_RNA) where: Base-Base interactions energy: -485.516 where: short stacking energy: -206.823 Base-Backbone interact. energy: 0.524 local terms energy: -238.817588 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -732.290163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.290163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.890163 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -162.979 Base-Backbone interact. energy: -1.658 local terms energy: -220.322102 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1342.616205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.616205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.016205 (E_RNA) where: Base-Base interactions energy: -788.550 where: short stacking energy: -328.611 Base-Backbone interact. energy: -2.035 local terms energy: -359.431203 where: bonds (distance) C4'-P energy: -75.530 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -94.076 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1310.028796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.028796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.428796 (E_RNA) where: Base-Base interactions energy: -769.765 where: short stacking energy: -323.077 Base-Backbone interact. energy: -3.744 local terms energy: -343.920565 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -97.868 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1310.526969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.526969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.926969 (E_RNA) where: Base-Base interactions energy: -758.335 where: short stacking energy: -317.343 Base-Backbone interact. energy: 0.849 local terms energy: -360.440630 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -97.158 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1243.236967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.236967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.436967 (E_RNA) where: Base-Base interactions energy: -745.010 where: short stacking energy: -295.279 Base-Backbone interact. energy: 0.997 local terms energy: -308.423595 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1152.407066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.407066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.407066 (E_RNA) where: Base-Base interactions energy: -674.842 where: short stacking energy: -267.792 Base-Backbone interact. energy: -1.212 local terms energy: -305.353416 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -73.297 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1125.517322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.517322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.717322 (E_RNA) where: Base-Base interactions energy: -660.801 where: short stacking energy: -236.008 Base-Backbone interact. energy: 5.199 local terms energy: -288.115509 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1040.573891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.573891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.973891 (E_RNA) where: Base-Base interactions energy: -601.899 where: short stacking energy: -253.423 Base-Backbone interact. energy: -0.570 local terms energy: -272.504712 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -993.892321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.892321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.492321 (E_RNA) where: Base-Base interactions energy: -533.814 where: short stacking energy: -223.884 Base-Backbone interact. energy: -1.249 local terms energy: -291.429460 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -865.461935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.461935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.461935 (E_RNA) where: Base-Base interactions energy: -475.801 where: short stacking energy: -219.618 Base-Backbone interact. energy: -1.009 local terms energy: -253.651958 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -716.489467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.489467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889467 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -144.971 Base-Backbone interact. energy: -1.670 local terms energy: -216.402873 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1375.883976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.883976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.483976 (E_RNA) where: Base-Base interactions energy: -814.265 where: short stacking energy: -367.633 Base-Backbone interact. energy: -3.655 local terms energy: -363.564674 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -80.432 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -104.334 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1315.053263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.053263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.453263 (E_RNA) where: Base-Base interactions energy: -776.320 where: short stacking energy: -318.054 Base-Backbone interact. energy: 1.404 local terms energy: -347.536460 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1308.016309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.016309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.216309 (E_RNA) where: Base-Base interactions energy: -780.333 where: short stacking energy: -326.382 Base-Backbone interact. energy: -2.609 local terms energy: -334.274126 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -94.833 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1241.249926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.249926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.449926 (E_RNA) where: Base-Base interactions energy: -736.124 where: short stacking energy: -292.858 Base-Backbone interact. energy: 0.702 local terms energy: -315.027790 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -81.255 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1146.314280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.314280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.114280 (E_RNA) where: Base-Base interactions energy: -671.116 where: short stacking energy: -279.931 Base-Backbone interact. energy: -2.985 local terms energy: -303.013076 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1089.756001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.756001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.556001 (E_RNA) where: Base-Base interactions energy: -632.952 where: short stacking energy: -237.069 Base-Backbone interact. energy: -0.992 local terms energy: -286.612155 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1075.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.786044 (E_RNA) where: Base-Base interactions energy: -607.575 where: short stacking energy: -245.120 Base-Backbone interact. energy: -1.518 local terms energy: -298.692463 where: bonds (distance) C4'-P energy: -65.218 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -978.898588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.898588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.698588 (E_RNA) where: Base-Base interactions energy: -531.393 where: short stacking energy: -197.404 Base-Backbone interact. energy: -1.793 local terms energy: -267.512288 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -852.768358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.768358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.768358 (E_RNA) where: Base-Base interactions energy: -474.659 where: short stacking energy: -190.480 Base-Backbone interact. energy: 0.880 local terms energy: -243.989274 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -735.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.027344 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -164.042 Base-Backbone interact. energy: -1.952 local terms energy: -213.521485 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1369.944370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.944370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.544370 (E_RNA) where: Base-Base interactions energy: -794.244 where: short stacking energy: -342.395 Base-Backbone interact. energy: -1.993 local terms energy: -379.308088 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -108.530 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1329.094091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.094091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.294091 (E_RNA) where: Base-Base interactions energy: -783.703 where: short stacking energy: -316.714 Base-Backbone interact. energy: -0.623 local terms energy: -353.968219 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -96.540 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1325.543269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.543269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.943269 (E_RNA) where: Base-Base interactions energy: -774.037 where: short stacking energy: -320.948 Base-Backbone interact. energy: -2.372 local terms energy: -356.534211 where: bonds (distance) C4'-P energy: -73.926 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1235.806447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.806447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.406447 (E_RNA) where: Base-Base interactions energy: -712.270 where: short stacking energy: -289.049 Base-Backbone interact. energy: -0.968 local terms energy: -328.168415 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1151.974135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.974135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.374135 (E_RNA) where: Base-Base interactions energy: -652.908 where: short stacking energy: -281.409 Base-Backbone interact. energy: -1.579 local terms energy: -322.887970 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -73.369 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1091.674918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.674918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.674918 (E_RNA) where: Base-Base interactions energy: -640.524 where: short stacking energy: -238.907 Base-Backbone interact. energy: -1.797 local terms energy: -269.354334 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1046.340694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.340694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.940694 (E_RNA) where: Base-Base interactions energy: -598.847 where: short stacking energy: -252.439 Base-Backbone interact. energy: -1.936 local terms energy: -278.157901 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -955.324898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.324898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.924898 (E_RNA) where: Base-Base interactions energy: -520.868 where: short stacking energy: -201.824 Base-Backbone interact. energy: 1.373 local terms energy: -259.429502 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -68.760 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -847.004158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.004158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.204158 (E_RNA) where: Base-Base interactions energy: -465.104 where: short stacking energy: -196.764 Base-Backbone interact. energy: -1.765 local terms energy: -252.335427 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -744.680669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.680669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.080669 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -152.847 Base-Backbone interact. energy: -3.727 local terms energy: -217.865160 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1388.318498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.918498 (E_RNA) where: Base-Base interactions energy: -823.088 where: short stacking energy: -344.350 Base-Backbone interact. energy: -1.075 local terms energy: -369.754560 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1348.804868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.804868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.804868 (E_RNA) where: Base-Base interactions energy: -791.355 where: short stacking energy: -336.251 Base-Backbone interact. energy: -0.409 local terms energy: -368.040254 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -79.658 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -97.380 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1294.982464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.982464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.582464 (E_RNA) where: Base-Base interactions energy: -756.880 where: short stacking energy: -308.651 Base-Backbone interact. energy: 0.340 local terms energy: -344.041821 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -94.559 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1216.347638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.347638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.747638 (E_RNA) where: Base-Base interactions energy: -724.961 where: short stacking energy: -295.496 Base-Backbone interact. energy: 2.292 local terms energy: -301.078549 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1108.260465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.260465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.660465 (E_RNA) where: Base-Base interactions energy: -650.276 where: short stacking energy: -240.745 Base-Backbone interact. energy: -2.909 local terms energy: -280.474989 where: bonds (distance) C4'-P energy: -73.381 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1140.589210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.589210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.389210 (E_RNA) where: Base-Base interactions energy: -662.879 where: short stacking energy: -269.797 Base-Backbone interact. energy: 0.109 local terms energy: -308.619367 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1038.444739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.444739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.844739 (E_RNA) where: Base-Base interactions energy: -600.310 where: short stacking energy: -246.057 Base-Backbone interact. energy: 0.703 local terms energy: -273.237719 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1031.664477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.664477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.264477 (E_RNA) where: Base-Base interactions energy: -584.925 where: short stacking energy: -250.293 Base-Backbone interact. energy: 0.099 local terms energy: -270.438701 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -819.058377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.058377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.258377 (E_RNA) where: Base-Base interactions energy: -455.171 where: short stacking energy: -187.800 Base-Backbone interact. energy: -1.084 local terms energy: -226.002834 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -736.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.629160 (E_RNA) where: Base-Base interactions energy: -385.794 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.185 local terms energy: -238.649699 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1390.378652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.378652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.978652 (E_RNA) where: Base-Base interactions energy: -817.653 where: short stacking energy: -341.558 Base-Backbone interact. energy: -1.733 local terms energy: -376.591879 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -77.391 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -97.438 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1348.659951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.659951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.259951 (E_RNA) where: Base-Base interactions energy: -805.394 where: short stacking energy: -331.348 Base-Backbone interact. energy: -0.453 local terms energy: -348.412447 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -86.682 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1292.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.225913 (E_RNA) where: Base-Base interactions energy: -763.953 where: short stacking energy: -300.007 Base-Backbone interact. energy: 1.224 local terms energy: -342.496935 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -86.838 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1207.844565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.844565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.444565 (E_RNA) where: Base-Base interactions energy: -691.209 where: short stacking energy: -263.482 Base-Backbone interact. energy: 4.041 local terms energy: -326.276690 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1147.789718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.789718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.389718 (E_RNA) where: Base-Base interactions energy: -668.324 where: short stacking energy: -263.692 Base-Backbone interact. energy: 1.657 local terms energy: -304.722792 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1123.555098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.555098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.355098 (E_RNA) where: Base-Base interactions energy: -641.147 where: short stacking energy: -271.883 Base-Backbone interact. energy: -0.865 local terms energy: -312.342790 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -74.861 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1084.408527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.408527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.008527 (E_RNA) where: Base-Base interactions energy: -622.860 where: short stacking energy: -253.076 Base-Backbone interact. energy: 3.897 local terms energy: -298.045280 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1045.772959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.772959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.772959 (E_RNA) where: Base-Base interactions energy: -576.664 where: short stacking energy: -246.400 Base-Backbone interact. energy: -0.808 local terms energy: -297.300164 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -830.506992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.506992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.506992 (E_RNA) where: Base-Base interactions energy: -456.893 where: short stacking energy: -203.967 Base-Backbone interact. energy: -0.524 local terms energy: -247.090644 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -727.051804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.051804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451804 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -163.786 Base-Backbone interact. energy: 1.461 local terms energy: -208.389686 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1376.536691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.536691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.936691 (E_RNA) where: Base-Base interactions energy: -810.461 where: short stacking energy: -327.690 Base-Backbone interact. energy: -1.117 local terms energy: -372.358835 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -98.069 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1341.906340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.906340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.506340 (E_RNA) where: Base-Base interactions energy: -782.377 where: short stacking energy: -328.745 Base-Backbone interact. energy: -2.587 local terms energy: -362.542981 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -97.364 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1271.683416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.683416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.283416 (E_RNA) where: Base-Base interactions energy: -739.626 where: short stacking energy: -291.548 Base-Backbone interact. energy: -1.125 local terms energy: -336.532382 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -70.925 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1219.624901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.624901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.024901 (E_RNA) where: Base-Base interactions energy: -719.106 where: short stacking energy: -279.482 Base-Backbone interact. energy: -1.284 local terms energy: -306.635233 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -85.007 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1143.386884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.386884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.586884 (E_RNA) where: Base-Base interactions energy: -667.845 where: short stacking energy: -281.267 Base-Backbone interact. energy: -0.073 local terms energy: -302.668945 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1065.545777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.145777 (E_RNA) where: Base-Base interactions energy: -638.949 where: short stacking energy: -242.427 Base-Backbone interact. energy: 6.124 local terms energy: -256.321056 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1079.107019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.107019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.307019 (E_RNA) where: Base-Base interactions energy: -627.239 where: short stacking energy: -258.216 Base-Backbone interact. energy: 2.004 local terms energy: -290.072385 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -998.236204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.236204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.036204 (E_RNA) where: Base-Base interactions energy: -560.977 where: short stacking energy: -229.911 Base-Backbone interact. energy: -1.311 local terms energy: -266.748588 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -853.158062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.158062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.358062 (E_RNA) where: Base-Base interactions energy: -470.223 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.998 local terms energy: -245.136617 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -744.504635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.504635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.304635 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.780 local terms energy: -222.991277 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1384.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.613532 (E_RNA) where: Base-Base interactions energy: -830.632 where: short stacking energy: -337.538 Base-Backbone interact. energy: -0.963 local terms energy: -358.018727 where: bonds (distance) C4'-P energy: -68.892 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -74.304 flat angles P-C4'-P energy: -49.923 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1305.549828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.549828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.749828 (E_RNA) where: Base-Base interactions energy: -785.894 where: short stacking energy: -324.073 Base-Backbone interact. energy: -2.970 local terms energy: -325.885808 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -74.189 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1282.096662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.096662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.896662 (E_RNA) where: Base-Base interactions energy: -763.897 where: short stacking energy: -299.935 Base-Backbone interact. energy: -0.529 local terms energy: -330.470749 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -88.717 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1217.130380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.130380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.530380 (E_RNA) where: Base-Base interactions energy: -717.963 where: short stacking energy: -302.678 Base-Backbone interact. energy: -2.281 local terms energy: -304.286383 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1142.097726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.097726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.297726 (E_RNA) where: Base-Base interactions energy: -675.842 where: short stacking energy: -285.458 Base-Backbone interact. energy: -1.443 local terms energy: -292.012362 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1074.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.017486 (E_RNA) where: Base-Base interactions energy: -600.764 where: short stacking energy: -231.341 Base-Backbone interact. energy: 0.454 local terms energy: -306.707259 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1086.682770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.682770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.282770 (E_RNA) where: Base-Base interactions energy: -645.592 where: short stacking energy: -244.280 Base-Backbone interact. energy: 0.643 local terms energy: -265.333786 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -982.557809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.557809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.357809 (E_RNA) where: Base-Base interactions energy: -549.135 where: short stacking energy: -227.431 Base-Backbone interact. energy: -1.550 local terms energy: -262.672423 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -826.778103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.778103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.778103 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -191.700 Base-Backbone interact. energy: 0.826 local terms energy: -243.622262 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -754.611139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.611139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.011139 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -169.911 Base-Backbone interact. energy: -1.439 local terms energy: -196.125243 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1354.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.698474 (E_RNA) where: Base-Base interactions energy: -806.543 where: short stacking energy: -319.070 Base-Backbone interact. energy: -1.334 local terms energy: -353.821594 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -77.056 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1309.729497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.729497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.329497 (E_RNA) where: Base-Base interactions energy: -770.030 where: short stacking energy: -327.693 Base-Backbone interact. energy: -1.192 local terms energy: -344.107149 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -91.424 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1277.531873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.531873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.931873 (E_RNA) where: Base-Base interactions energy: -755.067 where: short stacking energy: -294.586 Base-Backbone interact. energy: -0.533 local terms energy: -329.331733 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -71.319 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -81.636 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1218.877256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.877256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.677256 (E_RNA) where: Base-Base interactions energy: -711.894 where: short stacking energy: -298.492 Base-Backbone interact. energy: -2.314 local terms energy: -317.469171 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1141.681176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.281176 (E_RNA) where: Base-Base interactions energy: -656.939 where: short stacking energy: -281.097 Base-Backbone interact. energy: 0.913 local terms energy: -318.255619 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1099.087918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.087918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.287918 (E_RNA) where: Base-Base interactions energy: -632.119 where: short stacking energy: -263.199 Base-Backbone interact. energy: 0.018 local terms energy: -294.187572 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1079.131907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.131907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.931907 (E_RNA) where: Base-Base interactions energy: -632.151 where: short stacking energy: -246.394 Base-Backbone interact. energy: -2.407 local terms energy: -275.374767 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -995.536389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.536389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.136389 (E_RNA) where: Base-Base interactions energy: -566.005 where: short stacking energy: -222.006 Base-Backbone interact. energy: 2.529 local terms energy: -264.659845 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -820.510379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.510379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.510379 (E_RNA) where: Base-Base interactions energy: -445.003 where: short stacking energy: -177.987 Base-Backbone interact. energy: 3.093 local terms energy: -243.600518 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -792.220215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.220215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.020215 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.722 local terms energy: -224.736173 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1357.854972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.854972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.254972 (E_RNA) where: Base-Base interactions energy: -801.863 where: short stacking energy: -344.161 Base-Backbone interact. energy: -3.517 local terms energy: -359.874952 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -74.362 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1329.433520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.433520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.833520 (E_RNA) where: Base-Base interactions energy: -787.618 where: short stacking energy: -337.109 Base-Backbone interact. energy: -0.169 local terms energy: -349.045944 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -75.064 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -95.037 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1291.474063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.474063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.874063 (E_RNA) where: Base-Base interactions energy: -764.590 where: short stacking energy: -316.293 Base-Backbone interact. energy: -1.999 local terms energy: -332.285558 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -97.286 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1207.672644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.672644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.672644 (E_RNA) where: Base-Base interactions energy: -688.694 where: short stacking energy: -279.042 Base-Backbone interact. energy: -2.967 local terms energy: -327.011963 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -81.331 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1116.918049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.918049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.918049 (E_RNA) where: Base-Base interactions energy: -637.523 where: short stacking energy: -286.445 Base-Backbone interact. energy: -0.730 local terms energy: -307.665180 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -77.352 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1132.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.297463 (E_RNA) where: Base-Base interactions energy: -644.565 where: short stacking energy: -265.689 Base-Backbone interact. energy: -1.191 local terms energy: -310.541063 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1099.952486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.952486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.752486 (E_RNA) where: Base-Base interactions energy: -632.150 where: short stacking energy: -252.943 Base-Backbone interact. energy: -1.088 local terms energy: -288.513729 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1006.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.361769 (E_RNA) where: Base-Base interactions energy: -539.208 where: short stacking energy: -220.304 Base-Backbone interact. energy: -1.823 local terms energy: -294.330298 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -817.817257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.817257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.617257 (E_RNA) where: Base-Base interactions energy: -458.457 where: short stacking energy: -197.956 Base-Backbone interact. energy: -1.270 local terms energy: -224.890842 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -797.001833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.001833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.601833 (E_RNA) where: Base-Base interactions energy: -451.219 where: short stacking energy: -190.276 Base-Backbone interact. energy: -1.246 local terms energy: -222.137224 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1385.373413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.373413 (E_RNA) where: Base-Base interactions energy: -817.361 where: short stacking energy: -338.385 Base-Backbone interact. energy: -0.970 local terms energy: -378.042323 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -78.263 flat angles P-C4'-P energy: -64.456 tors. eta vs tors. theta energy: -92.334 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1309.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.448844 (E_RNA) where: Base-Base interactions energy: -775.645 where: short stacking energy: -325.742 Base-Backbone interact. energy: -2.207 local terms energy: -337.596518 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -87.710 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1271.576366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.576366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.576366 (E_RNA) where: Base-Base interactions energy: -763.077 where: short stacking energy: -306.711 Base-Backbone interact. energy: -0.889 local terms energy: -318.610712 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1195.065995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.065995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.265995 (E_RNA) where: Base-Base interactions energy: -689.388 where: short stacking energy: -267.340 Base-Backbone interact. energy: -1.507 local terms energy: -313.371445 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1092.697294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.697294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.497294 (E_RNA) where: Base-Base interactions energy: -637.974 where: short stacking energy: -268.434 Base-Backbone interact. energy: -2.193 local terms energy: -283.330213 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1091.394693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.394693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.194693 (E_RNA) where: Base-Base interactions energy: -623.089 where: short stacking energy: -263.756 Base-Backbone interact. energy: -1.609 local terms energy: -288.496734 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1075.055952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.055952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.055952 (E_RNA) where: Base-Base interactions energy: -604.896 where: short stacking energy: -237.631 Base-Backbone interact. energy: 2.688 local terms energy: -292.847696 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1016.859164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.859164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.659164 (E_RNA) where: Base-Base interactions energy: -581.975 where: short stacking energy: -250.745 Base-Backbone interact. energy: 1.726 local terms energy: -267.409776 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -812.530722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.530722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.130722 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -176.065 Base-Backbone interact. energy: -1.061 local terms energy: -243.191919 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -792.605828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.605828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.605828 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -186.200 Base-Backbone interact. energy: -1.407 local terms energy: -221.794866 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1367.337738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.337738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.737738 (E_RNA) where: Base-Base interactions energy: -811.194 where: short stacking energy: -337.924 Base-Backbone interact. energy: -1.047 local terms energy: -362.497312 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -75.047 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -50.882 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1311.040342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.040342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.240342 (E_RNA) where: Base-Base interactions energy: -768.328 where: short stacking energy: -322.865 Base-Backbone interact. energy: -2.887 local terms energy: -349.024913 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -67.360 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1300.981250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.981250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.581250 (E_RNA) where: Base-Base interactions energy: -782.758 where: short stacking energy: -315.123 Base-Backbone interact. energy: -1.992 local terms energy: -321.830934 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1180.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.322864 (E_RNA) where: Base-Base interactions energy: -676.326 where: short stacking energy: -265.246 Base-Backbone interact. energy: -0.167 local terms energy: -314.830148 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1118.562271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.562271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.162271 (E_RNA) where: Base-Base interactions energy: -642.195 where: short stacking energy: -280.967 Base-Backbone interact. energy: -1.350 local terms energy: -307.616586 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1128.962485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.962485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.162485 (E_RNA) where: Base-Base interactions energy: -640.152 where: short stacking energy: -271.915 Base-Backbone interact. energy: 0.609 local terms energy: -316.619851 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1052.570296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.570296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.970296 (E_RNA) where: Base-Base interactions energy: -621.454 where: short stacking energy: -248.676 Base-Backbone interact. energy: 1.599 local terms energy: -258.115284 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -986.586909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.586909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.986909 (E_RNA) where: Base-Base interactions energy: -566.392 where: short stacking energy: -225.494 Base-Backbone interact. energy: 0.840 local terms energy: -255.435374 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -842.251403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.251403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.051403 (E_RNA) where: Base-Base interactions energy: -463.020 where: short stacking energy: -199.139 Base-Backbone interact. energy: -0.182 local terms energy: -245.849492 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -796.957849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.957849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.557849 (E_RNA) where: Base-Base interactions energy: -457.332 where: short stacking energy: -183.960 Base-Backbone interact. energy: -0.599 local terms energy: -207.626688 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1351.672355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.672355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.272355 (E_RNA) where: Base-Base interactions energy: -800.312 where: short stacking energy: -336.486 Base-Backbone interact. energy: -0.334 local terms energy: -356.625926 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -96.923 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1317.600352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.600352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.000352 (E_RNA) where: Base-Base interactions energy: -780.830 where: short stacking energy: -320.361 Base-Backbone interact. energy: -2.506 local terms energy: -341.664905 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -86.975 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1191.801423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.801423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.001423 (E_RNA) where: Base-Base interactions energy: -681.372 where: short stacking energy: -282.469 Base-Backbone interact. energy: -1.479 local terms energy: -327.150078 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -80.605 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1273.581948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.581948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.181948 (E_RNA) where: Base-Base interactions energy: -758.020 where: short stacking energy: -305.366 Base-Backbone interact. energy: -0.017 local terms energy: -321.144051 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1132.312148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.312148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.312148 (E_RNA) where: Base-Base interactions energy: -657.368 where: short stacking energy: -273.930 Base-Backbone interact. energy: 1.416 local terms energy: -305.359571 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -68.981 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1123.326653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.326653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.126653 (E_RNA) where: Base-Base interactions energy: -648.261 where: short stacking energy: -273.446 Base-Backbone interact. energy: -1.184 local terms energy: -304.682259 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -994.790843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.790843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.390843 (E_RNA) where: Base-Base interactions energy: -545.384 where: short stacking energy: -224.398 Base-Backbone interact. energy: -0.265 local terms energy: -281.742008 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1014.216484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.016484 (E_RNA) where: Base-Base interactions energy: -581.260 where: short stacking energy: -207.526 Base-Backbone interact. energy: -1.949 local terms energy: -252.807513 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -840.409100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.409100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.409100 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.394 local terms energy: -259.597943 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -813.324206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.324206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.324206 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -178.936 Base-Backbone interact. energy: -1.889 local terms energy: -235.393059 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1350.202779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.202779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.602779 (E_RNA) where: Base-Base interactions energy: -803.891 where: short stacking energy: -315.712 Base-Backbone interact. energy: 0.340 local terms energy: -354.051798 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -89.657 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1301.918413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.918413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.318413 (E_RNA) where: Base-Base interactions energy: -778.058 where: short stacking energy: -324.291 Base-Backbone interact. energy: 1.157 local terms energy: -332.417269 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -88.522 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1203.259623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.259623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.459623 (E_RNA) where: Base-Base interactions energy: -693.286 where: short stacking energy: -272.288 Base-Backbone interact. energy: 4.563 local terms energy: -323.736914 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1266.847618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.847618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.047618 (E_RNA) where: Base-Base interactions energy: -741.681 where: short stacking energy: -292.514 Base-Backbone interact. energy: -1.484 local terms energy: -332.882984 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1141.244370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.244370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.444370 (E_RNA) where: Base-Base interactions energy: -652.118 where: short stacking energy: -277.831 Base-Backbone interact. energy: -2.205 local terms energy: -323.121631 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1156.765826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.765826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.365826 (E_RNA) where: Base-Base interactions energy: -685.839 where: short stacking energy: -282.544 Base-Backbone interact. energy: -0.684 local terms energy: -302.842719 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1028.975312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.975312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.575312 (E_RNA) where: Base-Base interactions energy: -573.210 where: short stacking energy: -255.332 Base-Backbone interact. energy: -0.443 local terms energy: -287.922624 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1006.100818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.100818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.700818 (E_RNA) where: Base-Base interactions energy: -578.119 where: short stacking energy: -209.055 Base-Backbone interact. energy: 0.964 local terms energy: -252.545521 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -794.591947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.591947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.391947 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -185.120 Base-Backbone interact. energy: -2.559 local terms energy: -225.971321 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -799.799441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.799441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.999441 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.681 local terms energy: -220.795040 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1358.828560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.828560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.428560 (E_RNA) where: Base-Base interactions energy: -824.245 where: short stacking energy: -318.994 Base-Backbone interact. energy: -3.880 local terms energy: -336.304027 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1323.790213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.790213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.990213 (E_RNA) where: Base-Base interactions energy: -785.688 where: short stacking energy: -302.574 Base-Backbone interact. energy: -2.452 local terms energy: -344.849772 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1264.328150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.328150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.928150 (E_RNA) where: Base-Base interactions energy: -740.537 where: short stacking energy: -311.652 Base-Backbone interact. energy: 0.010 local terms energy: -329.401192 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -81.720 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1184.814387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.814387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.814387 (E_RNA) where: Base-Base interactions energy: -679.137 where: short stacking energy: -283.959 Base-Backbone interact. energy: -1.573 local terms energy: -315.104744 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1166.213536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.213536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.213536 (E_RNA) where: Base-Base interactions energy: -701.420 where: short stacking energy: -261.695 Base-Backbone interact. energy: 0.260 local terms energy: -294.053967 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1090.345330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.345330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.345330 (E_RNA) where: Base-Base interactions energy: -622.071 where: short stacking energy: -262.847 Base-Backbone interact. energy: 0.271 local terms energy: -297.545247 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1029.974569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.974569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.774569 (E_RNA) where: Base-Base interactions energy: -568.915 where: short stacking energy: -242.528 Base-Backbone interact. energy: 0.665 local terms energy: -292.524890 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1019.668269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.668269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.068269 (E_RNA) where: Base-Base interactions energy: -612.597 where: short stacking energy: -217.906 Base-Backbone interact. energy: 4.108 local terms energy: -236.579305 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -835.372019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.372019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.772019 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -183.041 Base-Backbone interact. energy: 1.709 local terms energy: -257.604096 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -780.397655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.597655 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -165.398 Base-Backbone interact. energy: -1.288 local terms energy: -211.598547 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1358.955767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.955767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.355767 (E_RNA) where: Base-Base interactions energy: -812.458 where: short stacking energy: -340.810 Base-Backbone interact. energy: 2.676 local terms energy: -356.574062 where: bonds (distance) C4'-P energy: -70.565 bonds (distance) P-C4' energy: -65.353 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -92.675 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1300.574155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.574155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.174155 (E_RNA) where: Base-Base interactions energy: -747.078 where: short stacking energy: -300.945 Base-Backbone interact. energy: -3.887 local terms energy: -355.208767 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -70.305 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -89.370 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1312.091927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.091927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.691927 (E_RNA) where: Base-Base interactions energy: -774.670 where: short stacking energy: -316.164 Base-Backbone interact. energy: -0.687 local terms energy: -342.335211 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1185.957366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.957366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.157366 (E_RNA) where: Base-Base interactions energy: -662.435 where: short stacking energy: -278.364 Base-Backbone interact. energy: -1.587 local terms energy: -331.135150 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -70.924 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1189.970467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.970467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.970467 (E_RNA) where: Base-Base interactions energy: -702.408 where: short stacking energy: -286.878 Base-Backbone interact. energy: -0.128 local terms energy: -316.434804 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1019.721099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.721099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.921099 (E_RNA) where: Base-Base interactions energy: -554.596 where: short stacking energy: -235.624 Base-Backbone interact. energy: -1.901 local terms energy: -290.424242 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -71.710 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1068.426015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.426015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.626015 (E_RNA) where: Base-Base interactions energy: -629.880 where: short stacking energy: -256.121 Base-Backbone interact. energy: -0.661 local terms energy: -283.084213 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1022.927070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.927070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.727070 (E_RNA) where: Base-Base interactions energy: -582.318 where: short stacking energy: -234.824 Base-Backbone interact. energy: 1.658 local terms energy: -273.067502 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -792.248683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.248683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.448683 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -176.712 Base-Backbone interact. energy: 3.065 local terms energy: -223.774173 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -785.661490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.661490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.461490 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.848 local terms energy: -226.428912 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1354.896708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.896708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.296708 (E_RNA) where: Base-Base interactions energy: -803.320 where: short stacking energy: -341.300 Base-Backbone interact. energy: -1.619 local terms energy: -357.357394 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -94.001 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1319.448327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.448327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.648327 (E_RNA) where: Base-Base interactions energy: -783.855 where: short stacking energy: -320.134 Base-Backbone interact. energy: -1.504 local terms energy: -343.289542 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -79.383 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1295.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.289121 (E_RNA) where: Base-Base interactions energy: -764.473 where: short stacking energy: -302.142 Base-Backbone interact. energy: -2.083 local terms energy: -337.733493 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1175.979204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.979204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.979204 (E_RNA) where: Base-Base interactions energy: -663.199 where: short stacking energy: -292.209 Base-Backbone interact. energy: -1.079 local terms energy: -322.700855 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -82.381 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1191.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.286529 (E_RNA) where: Base-Base interactions energy: -701.564 where: short stacking energy: -288.702 Base-Backbone interact. energy: -1.478 local terms energy: -319.243704 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1045.776611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.776611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.776611 (E_RNA) where: Base-Base interactions energy: -573.346 where: short stacking energy: -254.273 Base-Backbone interact. energy: -0.613 local terms energy: -300.817689 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -66.464 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1039.884815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.884815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.684815 (E_RNA) where: Base-Base interactions energy: -600.339 where: short stacking energy: -246.894 Base-Backbone interact. energy: -2.747 local terms energy: -285.598851 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1026.645909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.645909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.445909 (E_RNA) where: Base-Base interactions energy: -567.075 where: short stacking energy: -225.022 Base-Backbone interact. energy: -0.497 local terms energy: -280.873767 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -819.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.063220 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -191.449 Base-Backbone interact. energy: -0.961 local terms energy: -239.028877 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -793.453188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.453188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.653188 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -178.029 Base-Backbone interact. energy: -0.150 local terms energy: -215.954325 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1354.038048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.038048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.638048 (E_RNA) where: Base-Base interactions energy: -812.162 where: short stacking energy: -344.108 Base-Backbone interact. energy: -0.769 local terms energy: -346.706823 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1330.819100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.819100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.419100 (E_RNA) where: Base-Base interactions energy: -804.353 where: short stacking energy: -323.282 Base-Backbone interact. energy: -3.433 local terms energy: -328.633406 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -66.990 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -87.121 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1277.706734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.706734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.906734 (E_RNA) where: Base-Base interactions energy: -750.309 where: short stacking energy: -298.588 Base-Backbone interact. energy: -2.819 local terms energy: -333.778086 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1224.358851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.158851 (E_RNA) where: Base-Base interactions energy: -726.255 where: short stacking energy: -309.796 Base-Backbone interact. energy: 0.691 local terms energy: -329.594217 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1180.063503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.063503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.263503 (E_RNA) where: Base-Base interactions energy: -661.115 where: short stacking energy: -292.295 Base-Backbone interact. energy: 0.439 local terms energy: -328.587980 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -73.016 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -77.050 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1063.197152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.197152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.597152 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -244.751 Base-Backbone interact. energy: -1.457 local terms energy: -296.307189 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1018.485980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.485980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.485980 (E_RNA) where: Base-Base interactions energy: -571.796 where: short stacking energy: -244.105 Base-Backbone interact. energy: -0.654 local terms energy: -275.035646 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1027.097483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.097483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.497483 (E_RNA) where: Base-Base interactions energy: -588.610 where: short stacking energy: -220.245 Base-Backbone interact. energy: 0.466 local terms energy: -264.353427 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -787.704352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.704352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.904352 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -178.387 Base-Backbone interact. energy: -1.011 local terms energy: -242.773672 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -785.549063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.549063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.549063 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -166.454 Base-Backbone interact. energy: 1.260 local terms energy: -217.613638 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1336.082061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.082061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.482061 (E_RNA) where: Base-Base interactions energy: -797.618 where: short stacking energy: -329.434 Base-Backbone interact. energy: -2.048 local terms energy: -343.815828 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1317.775498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.775498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.375498 (E_RNA) where: Base-Base interactions energy: -794.250 where: short stacking energy: -294.554 Base-Backbone interact. energy: -0.070 local terms energy: -329.055700 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -81.685 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1256.680864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.680864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.680864 (E_RNA) where: Base-Base interactions energy: -730.232 where: short stacking energy: -316.589 Base-Backbone interact. energy: -0.398 local terms energy: -355.051438 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1268.436477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.436477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.036477 (E_RNA) where: Base-Base interactions energy: -749.731 where: short stacking energy: -315.356 Base-Backbone interact. energy: 2.755 local terms energy: -327.061310 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1161.417843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.417843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.617843 (E_RNA) where: Base-Base interactions energy: -674.242 where: short stacking energy: -265.412 Base-Backbone interact. energy: -0.912 local terms energy: -295.464112 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1068.811764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.811764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.211764 (E_RNA) where: Base-Base interactions energy: -622.307 where: short stacking energy: -263.526 Base-Backbone interact. energy: 0.125 local terms energy: -290.030156 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1019.805105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.805105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.605105 (E_RNA) where: Base-Base interactions energy: -548.141 where: short stacking energy: -245.192 Base-Backbone interact. energy: 0.372 local terms energy: -302.835599 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -71.959 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1039.704932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.704932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.704932 (E_RNA) where: Base-Base interactions energy: -630.210 where: short stacking energy: -240.063 Base-Backbone interact. energy: -1.789 local terms energy: -236.705818 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -795.745940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.745940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.345940 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -179.705 Base-Backbone interact. energy: -0.620 local terms energy: -219.346592 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -783.758927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.758927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.358927 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -176.413 Base-Backbone interact. energy: -3.108 local terms energy: -214.880536 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1334.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.762725 (E_RNA) where: Base-Base interactions energy: -778.428 where: short stacking energy: -327.040 Base-Backbone interact. energy: -2.929 local terms energy: -358.406016 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1325.871212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.871212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.271212 (E_RNA) where: Base-Base interactions energy: -807.315 where: short stacking energy: -319.292 Base-Backbone interact. energy: 1.168 local terms energy: -327.124638 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1218.361552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.361552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.361552 (E_RNA) where: Base-Base interactions energy: -724.726 where: short stacking energy: -293.750 Base-Backbone interact. energy: -2.728 local terms energy: -319.908029 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1255.180472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.180472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.380472 (E_RNA) where: Base-Base interactions energy: -753.943 where: short stacking energy: -301.232 Base-Backbone interact. energy: 1.872 local terms energy: -312.309035 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1175.163613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.163613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.763613 (E_RNA) where: Base-Base interactions energy: -675.096 where: short stacking energy: -271.944 Base-Backbone interact. energy: 2.072 local terms energy: -307.739701 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -52.476 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1081.191750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.191750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.991750 (E_RNA) where: Base-Base interactions energy: -628.739 where: short stacking energy: -271.430 Base-Backbone interact. energy: -0.701 local terms energy: -291.551242 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1028.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.943915 (E_RNA) where: Base-Base interactions energy: -584.744 where: short stacking energy: -249.235 Base-Backbone interact. energy: -1.284 local terms energy: -271.916464 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1033.721966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.721966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.121966 (E_RNA) where: Base-Base interactions energy: -613.647 where: short stacking energy: -243.607 Base-Backbone interact. energy: -0.849 local terms energy: -244.625847 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -841.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.352055 (E_RNA) where: Base-Base interactions energy: -478.823 where: short stacking energy: -202.038 Base-Backbone interact. energy: 3.084 local terms energy: -234.612601 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -824.113401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.113401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.313401 (E_RNA) where: Base-Base interactions energy: -457.545 where: short stacking energy: -189.039 Base-Backbone interact. energy: -0.824 local terms energy: -237.944490 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1353.009623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.009623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.409623 (E_RNA) where: Base-Base interactions energy: -806.705 where: short stacking energy: -327.261 Base-Backbone interact. energy: -3.114 local terms energy: -350.590501 where: bonds (distance) C4'-P energy: -66.121 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -95.810 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1320.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.055515 (E_RNA) where: Base-Base interactions energy: -789.798 where: short stacking energy: -305.850 Base-Backbone interact. energy: -0.789 local terms energy: -335.468764 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -70.315 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1265.142738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.142738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.742738 (E_RNA) where: Base-Base interactions energy: -761.547 where: short stacking energy: -306.778 Base-Backbone interact. energy: -0.413 local terms energy: -308.782665 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1193.816018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.816018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.016018 (E_RNA) where: Base-Base interactions energy: -709.042 where: short stacking energy: -288.874 Base-Backbone interact. energy: -2.484 local terms energy: -309.489740 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1140.052939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.052939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.852939 (E_RNA) where: Base-Base interactions energy: -661.005 where: short stacking energy: -276.270 Base-Backbone interact. energy: 1.449 local terms energy: -320.295993 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -65.307 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1160.177965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.177965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.777965 (E_RNA) where: Base-Base interactions energy: -666.151 where: short stacking energy: -274.906 Base-Backbone interact. energy: 7.945 local terms energy: -307.571699 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1084.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.424979 (E_RNA) where: Base-Base interactions energy: -642.887 where: short stacking energy: -232.612 Base-Backbone interact. energy: -1.538 local terms energy: -279.999949 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -956.382301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.382301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.982301 (E_RNA) where: Base-Base interactions energy: -534.253 where: short stacking energy: -222.926 Base-Backbone interact. energy: -0.560 local terms energy: -254.169297 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -834.213820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.213820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.013820 (E_RNA) where: Base-Base interactions energy: -453.406 where: short stacking energy: -196.978 Base-Backbone interact. energy: 1.197 local terms energy: -248.805048 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -812.724570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.724570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.724570 (E_RNA) where: Base-Base interactions energy: -459.618 where: short stacking energy: -189.779 Base-Backbone interact. energy: -0.847 local terms energy: -217.260198 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1346.798681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.798681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.398681 (E_RNA) where: Base-Base interactions energy: -792.541 where: short stacking energy: -327.235 Base-Backbone interact. energy: -3.588 local terms energy: -356.269296 where: bonds (distance) C4'-P energy: -68.955 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1294.838702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.838702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.238702 (E_RNA) where: Base-Base interactions energy: -755.353 where: short stacking energy: -315.911 Base-Backbone interact. energy: 2.385 local terms energy: -349.270234 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -88.804 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1308.441519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.441519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.641519 (E_RNA) where: Base-Base interactions energy: -789.237 where: short stacking energy: -318.507 Base-Backbone interact. energy: -0.526 local terms energy: -327.878562 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1174.435584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.435584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.035584 (E_RNA) where: Base-Base interactions energy: -679.970 where: short stacking energy: -292.783 Base-Backbone interact. energy: 0.194 local terms energy: -327.260127 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -80.311 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1117.567949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.567949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.367949 (E_RNA) where: Base-Base interactions energy: -657.576 where: short stacking energy: -264.307 Base-Backbone interact. energy: 0.528 local terms energy: -300.320118 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1179.357123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.357123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.357123 (E_RNA) where: Base-Base interactions energy: -686.146 where: short stacking energy: -296.933 Base-Backbone interact. energy: -1.666 local terms energy: -302.544645 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -76.714 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1063.365226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.365226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.565226 (E_RNA) where: Base-Base interactions energy: -628.477 where: short stacking energy: -232.446 Base-Backbone interact. energy: -1.393 local terms energy: -260.695404 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -984.313101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.313101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.313101 (E_RNA) where: Base-Base interactions energy: -539.067 where: short stacking energy: -226.005 Base-Backbone interact. energy: -1.123 local terms energy: -273.123054 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -853.488932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.488932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.288932 (E_RNA) where: Base-Base interactions energy: -464.373 where: short stacking energy: -203.428 Base-Backbone interact. energy: -1.244 local terms energy: -254.671744 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -818.609251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.209251 (E_RNA) where: Base-Base interactions energy: -466.545 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.673 local terms energy: -228.991870 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1342.094595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.094595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.694595 (E_RNA) where: Base-Base interactions energy: -792.040 where: short stacking energy: -326.478 Base-Backbone interact. energy: -2.079 local terms energy: -353.575447 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1314.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.776544 (E_RNA) where: Base-Base interactions energy: -779.963 where: short stacking energy: -326.605 Base-Backbone interact. energy: -0.855 local terms energy: -340.958185 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -94.962 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1285.585819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.585819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.785819 (E_RNA) where: Base-Base interactions energy: -769.353 where: short stacking energy: -297.097 Base-Backbone interact. energy: -1.030 local terms energy: -324.403219 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1147.939608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.939608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.939608 (E_RNA) where: Base-Base interactions energy: -653.618 where: short stacking energy: -278.976 Base-Backbone interact. energy: -1.233 local terms energy: -322.088721 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1182.657216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.657216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.057216 (E_RNA) where: Base-Base interactions energy: -664.692 where: short stacking energy: -264.508 Base-Backbone interact. energy: -1.818 local terms energy: -323.547107 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -68.618 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1102.316337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.316337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.116337 (E_RNA) where: Base-Base interactions energy: -624.548 where: short stacking energy: -261.431 Base-Backbone interact. energy: -1.160 local terms energy: -316.408863 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1068.164257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.764257 (E_RNA) where: Base-Base interactions energy: -626.530 where: short stacking energy: -233.793 Base-Backbone interact. energy: -0.870 local terms energy: -264.363905 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -963.619287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.619287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.419287 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -217.676 Base-Backbone interact. energy: -0.658 local terms energy: -248.193996 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -814.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.154279 (E_RNA) where: Base-Base interactions energy: -460.801 where: short stacking energy: -188.403 Base-Backbone interact. energy: 0.004 local terms energy: -227.356568 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -798.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.558099 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -180.736 Base-Backbone interact. energy: 1.163 local terms energy: -227.815421 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1344.882519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.882519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.882519 (E_RNA) where: Base-Base interactions energy: -800.441 where: short stacking energy: -330.710 Base-Backbone interact. energy: 2.301 local terms energy: -357.741939 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -72.264 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -95.839 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1322.324984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.324984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.924984 (E_RNA) where: Base-Base interactions energy: -764.012 where: short stacking energy: -332.551 Base-Backbone interact. energy: -1.568 local terms energy: -362.345876 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -103.058 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1296.586020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.986020 (E_RNA) where: Base-Base interactions energy: -772.317 where: short stacking energy: -305.401 Base-Backbone interact. energy: -0.570 local terms energy: -331.098403 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1211.880648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.880648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.080648 (E_RNA) where: Base-Base interactions energy: -692.424 where: short stacking energy: -277.301 Base-Backbone interact. energy: 7.213 local terms energy: -335.870099 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1107.554120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.554120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.354120 (E_RNA) where: Base-Base interactions energy: -634.147 where: short stacking energy: -291.855 Base-Backbone interact. energy: 0.910 local terms energy: -305.117298 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1113.880154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.880154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.680154 (E_RNA) where: Base-Base interactions energy: -644.067 where: short stacking energy: -259.976 Base-Backbone interact. energy: -0.181 local terms energy: -309.432204 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1077.528089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.528089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.728089 (E_RNA) where: Base-Base interactions energy: -628.023 where: short stacking energy: -255.282 Base-Backbone interact. energy: 0.702 local terms energy: -277.407337 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -985.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.073916 (E_RNA) where: Base-Base interactions energy: -544.584 where: short stacking energy: -218.647 Base-Backbone interact. energy: -0.935 local terms energy: -270.554752 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -828.414151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.414151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414151 (E_RNA) where: Base-Base interactions energy: -466.981 where: short stacking energy: -205.983 Base-Backbone interact. energy: -1.461 local terms energy: -233.971573 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -818.720867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.720867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.920867 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.506 local terms energy: -211.218473 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1354.393112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.393112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.793112 (E_RNA) where: Base-Base interactions energy: -796.201 where: short stacking energy: -341.389 Base-Backbone interact. energy: -3.222 local terms energy: -362.369491 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -100.501 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1329.138160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.138160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.538160 (E_RNA) where: Base-Base interactions energy: -782.583 where: short stacking energy: -344.571 Base-Backbone interact. energy: -0.342 local terms energy: -353.612865 where: bonds (distance) C4'-P energy: -69.689 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -79.534 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -97.289 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1288.423083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.423083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.423083 (E_RNA) where: Base-Base interactions energy: -748.078 where: short stacking energy: -310.622 Base-Backbone interact. energy: -0.611 local terms energy: -350.734601 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -71.239 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1257.614645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.614645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.214645 (E_RNA) where: Base-Base interactions energy: -731.116 where: short stacking energy: -286.506 Base-Backbone interact. energy: -1.685 local terms energy: -330.413379 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -78.350 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1158.356786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.556786 (E_RNA) where: Base-Base interactions energy: -660.821 where: short stacking energy: -283.280 Base-Backbone interact. energy: -1.109 local terms energy: -323.627097 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1103.780555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.780555 (E_RNA) where: Base-Base interactions energy: -636.874 where: short stacking energy: -254.826 Base-Backbone interact. energy: 4.007 local terms energy: -308.913984 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -67.807 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1066.528016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.528016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.328016 (E_RNA) where: Base-Base interactions energy: -614.474 where: short stacking energy: -229.555 Base-Backbone interact. energy: -0.955 local terms energy: -272.898611 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -986.198508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.198508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.998508 (E_RNA) where: Base-Base interactions energy: -537.609 where: short stacking energy: -230.209 Base-Backbone interact. energy: -0.688 local terms energy: -278.701725 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -823.304687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.304687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.704687 (E_RNA) where: Base-Base interactions energy: -457.957 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.971 local terms energy: -234.776945 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -784.206589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.206589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.006589 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -186.217 Base-Backbone interact. energy: -1.038 local terms energy: -223.902593 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1354.425098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.425098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.025098 (E_RNA) where: Base-Base interactions energy: -792.505 where: short stacking energy: -349.065 Base-Backbone interact. energy: -0.689 local terms energy: -366.831578 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -75.769 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -105.667 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1313.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.733055 (E_RNA) where: Base-Base interactions energy: -793.808 where: short stacking energy: -329.652 Base-Backbone interact. energy: 0.982 local terms energy: -325.907698 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1276.934644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.934644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.134644 (E_RNA) where: Base-Base interactions energy: -733.758 where: short stacking energy: -321.670 Base-Backbone interact. energy: 1.299 local terms energy: -353.676336 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -79.131 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -94.255 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1221.135909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.135909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.535909 (E_RNA) where: Base-Base interactions energy: -721.516 where: short stacking energy: -277.435 Base-Backbone interact. energy: -1.459 local terms energy: -314.560398 where: bonds (distance) C4'-P energy: -66.100 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -77.257 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1174.037616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.037616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.037616 (E_RNA) where: Base-Base interactions energy: -695.842 where: short stacking energy: -281.334 Base-Backbone interact. energy: -0.883 local terms energy: -306.312943 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1134.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.109912 (E_RNA) where: Base-Base interactions energy: -646.416 where: short stacking energy: -233.151 Base-Backbone interact. energy: 3.504 local terms energy: -315.197003 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -76.993 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1055.678172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.678172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.878172 (E_RNA) where: Base-Base interactions energy: -620.776 where: short stacking energy: -256.995 Base-Backbone interact. energy: 1.433 local terms energy: -281.535044 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1012.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.246088 (E_RNA) where: Base-Base interactions energy: -574.144 where: short stacking energy: -238.679 Base-Backbone interact. energy: -1.619 local terms energy: -265.483995 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -814.825813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.825813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.025813 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -180.457 Base-Backbone interact. energy: 0.670 local terms energy: -241.553847 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -784.753630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.753630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.553630 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -195.551 Base-Backbone interact. energy: -1.591 local terms energy: -222.023480 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1363.212793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.212793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.412793 (E_RNA) where: Base-Base interactions energy: -803.801 where: short stacking energy: -354.184 Base-Backbone interact. energy: -1.308 local terms energy: -367.303781 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -71.618 flat angles C4'-P-C4' energy: -80.321 flat angles P-C4'-P energy: -52.716 tors. eta vs tors. theta energy: -93.379 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1316.854593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.854593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.054593 (E_RNA) where: Base-Base interactions energy: -767.617 where: short stacking energy: -324.075 Base-Backbone interact. energy: -1.752 local terms energy: -356.685397 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -92.066 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1284.690434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.690434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.090434 (E_RNA) where: Base-Base interactions energy: -757.224 where: short stacking energy: -319.705 Base-Backbone interact. energy: -1.706 local terms energy: -333.160642 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1234.929752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.929752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.329752 (E_RNA) where: Base-Base interactions energy: -721.289 where: short stacking energy: -299.255 Base-Backbone interact. energy: -1.306 local terms energy: -319.734878 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -69.458 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1154.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.881842 (E_RNA) where: Base-Base interactions energy: -682.949 where: short stacking energy: -276.838 Base-Backbone interact. energy: -1.489 local terms energy: -302.444165 where: bonds (distance) C4'-P energy: -64.901 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1115.683166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.483166 (E_RNA) where: Base-Base interactions energy: -655.386 where: short stacking energy: -256.290 Base-Backbone interact. energy: 3.963 local terms energy: -286.060521 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1080.196712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.196712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.596712 (E_RNA) where: Base-Base interactions energy: -625.400 where: short stacking energy: -236.202 Base-Backbone interact. energy: 1.082 local terms energy: -299.278886 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1008.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.352661 (E_RNA) where: Base-Base interactions energy: -575.570 where: short stacking energy: -233.545 Base-Backbone interact. energy: 0.874 local terms energy: -264.656703 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -816.386149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.386149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.586149 (E_RNA) where: Base-Base interactions energy: -445.579 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.283 local terms energy: -242.724492 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -782.487320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.487320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287320 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.785 local terms energy: -204.911831 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1338.683772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.683772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.083772 (E_RNA) where: Base-Base interactions energy: -782.352 where: short stacking energy: -331.614 Base-Backbone interact. energy: -3.833 local terms energy: -359.898918 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1332.067231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.067231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.667231 (E_RNA) where: Base-Base interactions energy: -790.368 where: short stacking energy: -335.099 Base-Backbone interact. energy: 1.369 local terms energy: -348.668175 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -94.780 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1297.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.557327 (E_RNA) where: Base-Base interactions energy: -782.258 where: short stacking energy: -325.710 Base-Backbone interact. energy: 9.643 local terms energy: -335.942449 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -90.535 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1209.708185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.708185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.308185 (E_RNA) where: Base-Base interactions energy: -696.622 where: short stacking energy: -270.544 Base-Backbone interact. energy: -1.699 local terms energy: -316.987187 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1166.791071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.791071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.791071 (E_RNA) where: Base-Base interactions energy: -687.571 where: short stacking energy: -303.093 Base-Backbone interact. energy: -1.571 local terms energy: -306.648197 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1080.227484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.227484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.827484 (E_RNA) where: Base-Base interactions energy: -640.475 where: short stacking energy: -254.932 Base-Backbone interact. energy: -2.085 local terms energy: -279.267646 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1098.093204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.093204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.493204 (E_RNA) where: Base-Base interactions energy: -638.643 where: short stacking energy: -261.965 Base-Backbone interact. energy: 2.975 local terms energy: -287.825480 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -992.791791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.791791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.391791 (E_RNA) where: Base-Base interactions energy: -547.115 where: short stacking energy: -226.474 Base-Backbone interact. energy: -2.310 local terms energy: -275.967268 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -814.286724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.286724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.286724 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -171.750 Base-Backbone interact. energy: -1.291 local terms energy: -258.488172 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -52.652 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -799.192914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.192914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.192914 (E_RNA) where: Base-Base interactions energy: -453.447 where: short stacking energy: -177.598 Base-Backbone interact. energy: 1.196 local terms energy: -211.941916 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1338.473291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.473291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.873291 (E_RNA) where: Base-Base interactions energy: -787.936 where: short stacking energy: -323.808 Base-Backbone interact. energy: -5.519 local terms energy: -352.417890 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -83.360 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -91.699 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1320.698437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.698437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.898437 (E_RNA) where: Base-Base interactions energy: -783.966 where: short stacking energy: -337.406 Base-Backbone interact. energy: -1.317 local terms energy: -344.615112 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -77.817 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -95.480 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1268.557166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.557166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.957166 (E_RNA) where: Base-Base interactions energy: -749.236 where: short stacking energy: -305.106 Base-Backbone interact. energy: 5.036 local terms energy: -331.757408 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -87.678 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1261.934307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.934307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.334307 (E_RNA) where: Base-Base interactions energy: -751.738 where: short stacking energy: -315.159 Base-Backbone interact. energy: -2.796 local terms energy: -314.800488 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -73.016 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -87.505 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1177.630820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.630820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.430820 (E_RNA) where: Base-Base interactions energy: -694.626 where: short stacking energy: -301.368 Base-Backbone interact. energy: 1.042 local terms energy: -314.846379 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -80.970 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1056.978784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.978784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.778784 (E_RNA) where: Base-Base interactions energy: -604.570 where: short stacking energy: -252.079 Base-Backbone interact. energy: -0.075 local terms energy: -292.133860 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1068.751059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.751059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.751059 (E_RNA) where: Base-Base interactions energy: -616.150 where: short stacking energy: -227.529 Base-Backbone interact. energy: 0.062 local terms energy: -272.662587 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1022.039680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.039680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.639680 (E_RNA) where: Base-Base interactions energy: -570.516 where: short stacking energy: -240.979 Base-Backbone interact. energy: 2.015 local terms energy: -286.138594 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -810.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.066267 (E_RNA) where: Base-Base interactions energy: -451.915 where: short stacking energy: -172.908 Base-Backbone interact. energy: 0.147 local terms energy: -222.298345 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -753.633310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.633310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.033310 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.071 local terms energy: -201.108756 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1369.206739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.206739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.806739 (E_RNA) where: Base-Base interactions energy: -811.509 where: short stacking energy: -351.068 Base-Backbone interact. energy: -0.738 local terms energy: -362.559436 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -99.127 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1310.381822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.381822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.581822 (E_RNA) where: Base-Base interactions energy: -765.840 where: short stacking energy: -323.725 Base-Backbone interact. energy: 0.266 local terms energy: -354.007174 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -90.172 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1276.123073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.123073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.523073 (E_RNA) where: Base-Base interactions energy: -749.870 where: short stacking energy: -312.831 Base-Backbone interact. energy: 0.725 local terms energy: -334.378130 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1253.438387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.838387 (E_RNA) where: Base-Base interactions energy: -740.195 where: short stacking energy: -306.431 Base-Backbone interact. energy: 0.231 local terms energy: -320.874573 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1137.116903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.116903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.316903 (E_RNA) where: Base-Base interactions energy: -636.625 where: short stacking energy: -281.344 Base-Backbone interact. energy: -0.682 local terms energy: -327.009109 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -79.243 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1135.915040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.915040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.315040 (E_RNA) where: Base-Base interactions energy: -679.909 where: short stacking energy: -278.060 Base-Backbone interact. energy: -1.747 local terms energy: -279.658893 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -70.923 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1065.518283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.718283 (E_RNA) where: Base-Base interactions energy: -610.768 where: short stacking energy: -239.671 Base-Backbone interact. energy: 5.607 local terms energy: -305.558176 where: bonds (distance) C4'-P energy: -72.187 bonds (distance) P-C4' energy: -67.613 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -996.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.651440 (E_RNA) where: Base-Base interactions energy: -564.591 where: short stacking energy: -237.457 Base-Backbone interact. energy: 1.364 local terms energy: -264.423781 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -832.543707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.543707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.343707 (E_RNA) where: Base-Base interactions energy: -476.533 where: short stacking energy: -183.381 Base-Backbone interact. energy: -1.404 local terms energy: -221.406141 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -749.856108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.856108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.256108 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.959 local terms energy: -209.084019 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1343.058639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.058639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.658639 (E_RNA) where: Base-Base interactions energy: -795.398 where: short stacking energy: -321.952 Base-Backbone interact. energy: -0.179 local terms energy: -353.081089 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -74.392 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -96.771 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1316.223153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.223153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.623153 (E_RNA) where: Base-Base interactions energy: -787.870 where: short stacking energy: -330.527 Base-Backbone interact. energy: 0.844 local terms energy: -336.597780 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -89.627 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1275.984580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.984580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.184580 (E_RNA) where: Base-Base interactions energy: -746.180 where: short stacking energy: -319.515 Base-Backbone interact. energy: -1.312 local terms energy: -337.692529 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -74.492 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -88.602 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1227.287635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.287635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.487635 (E_RNA) where: Base-Base interactions energy: -742.937 where: short stacking energy: -297.691 Base-Backbone interact. energy: -0.516 local terms energy: -302.034760 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1151.454853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.454853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.054853 (E_RNA) where: Base-Base interactions energy: -653.031 where: short stacking energy: -285.797 Base-Backbone interact. energy: -0.990 local terms energy: -330.033708 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1095.220951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.220951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.820951 (E_RNA) where: Base-Base interactions energy: -644.275 where: short stacking energy: -247.234 Base-Backbone interact. energy: -1.644 local terms energy: -272.902603 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1010.681757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.681757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.481757 (E_RNA) where: Base-Base interactions energy: -572.220 where: short stacking energy: -243.301 Base-Backbone interact. energy: -1.950 local terms energy: -267.312602 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1045.925357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.925357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.725357 (E_RNA) where: Base-Base interactions energy: -615.301 where: short stacking energy: -245.178 Base-Backbone interact. energy: 2.577 local terms energy: -273.001119 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -813.448642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.448642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.048642 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -177.951 Base-Backbone interact. energy: -1.779 local terms energy: -237.778111 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -783.993023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.993023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.593023 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -147.664 Base-Backbone interact. energy: 1.701 local terms energy: -239.502230 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1353.711473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.711473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.311473 (E_RNA) where: Base-Base interactions energy: -792.648 where: short stacking energy: -347.814 Base-Backbone interact. energy: -1.590 local terms energy: -365.073532 where: bonds (distance) C4'-P energy: -71.672 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1328.290758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.290758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.290758 (E_RNA) where: Base-Base interactions energy: -795.897 where: short stacking energy: -335.284 Base-Backbone interact. energy: -1.752 local terms energy: -341.641798 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1252.611354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.611354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.011354 (E_RNA) where: Base-Base interactions energy: -718.821 where: short stacking energy: -284.449 Base-Backbone interact. energy: -1.526 local terms energy: -339.664516 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -78.681 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1225.432629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.432629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.832629 (E_RNA) where: Base-Base interactions energy: -723.178 where: short stacking energy: -295.847 Base-Backbone interact. energy: -0.695 local terms energy: -317.959509 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1121.345646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.345646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.145646 (E_RNA) where: Base-Base interactions energy: -636.648 where: short stacking energy: -274.808 Base-Backbone interact. energy: -0.514 local terms energy: -314.983598 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1094.656981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.656981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.856981 (E_RNA) where: Base-Base interactions energy: -640.536 where: short stacking energy: -251.748 Base-Backbone interact. energy: 2.104 local terms energy: -283.425243 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1033.385134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.385134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.385134 (E_RNA) where: Base-Base interactions energy: -593.492 where: short stacking energy: -253.001 Base-Backbone interact. energy: -0.682 local terms energy: -268.211514 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1056.405751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.405751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.205751 (E_RNA) where: Base-Base interactions energy: -611.404 where: short stacking energy: -245.268 Base-Backbone interact. energy: -1.207 local terms energy: -274.594455 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -809.238582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.238582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.238582 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -165.670 Base-Backbone interact. energy: 3.620 local terms energy: -247.131769 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -782.454682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.454682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.454682 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -180.050 Base-Backbone interact. energy: -2.050 local terms energy: -217.966438 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1356.509214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.509214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.709214 (E_RNA) where: Base-Base interactions energy: -802.113 where: short stacking energy: -335.511 Base-Backbone interact. energy: 0.758 local terms energy: -364.354583 where: bonds (distance) C4'-P energy: -69.596 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -95.384 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1340.770196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.770196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.970196 (E_RNA) where: Base-Base interactions energy: -796.939 where: short stacking energy: -319.505 Base-Backbone interact. energy: -1.398 local terms energy: -351.633104 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1265.365775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.365775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.765775 (E_RNA) where: Base-Base interactions energy: -746.281 where: short stacking energy: -296.856 Base-Backbone interact. energy: -2.116 local terms energy: -324.368932 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -82.241 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1270.352746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.352746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.552746 (E_RNA) where: Base-Base interactions energy: -732.387 where: short stacking energy: -307.690 Base-Backbone interact. energy: -1.023 local terms energy: -346.143172 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -86.126 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1153.571191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.571191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.371191 (E_RNA) where: Base-Base interactions energy: -674.285 where: short stacking energy: -270.936 Base-Backbone interact. energy: 2.943 local terms energy: -304.029607 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1133.002898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.002898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.002898 (E_RNA) where: Base-Base interactions energy: -639.374 where: short stacking energy: -278.988 Base-Backbone interact. energy: -1.107 local terms energy: -321.522295 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -78.618 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1064.360802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.360802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.360802 (E_RNA) where: Base-Base interactions energy: -604.793 where: short stacking energy: -257.825 Base-Backbone interact. energy: 1.796 local terms energy: -290.363762 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -982.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.518822 (E_RNA) where: Base-Base interactions energy: -533.723 where: short stacking energy: -223.156 Base-Backbone interact. energy: -0.038 local terms energy: -275.757660 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -801.053630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.053630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.853630 (E_RNA) where: Base-Base interactions energy: -445.493 where: short stacking energy: -182.469 Base-Backbone interact. energy: -0.184 local terms energy: -222.177025 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -808.832575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.832575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.632575 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -161.933 Base-Backbone interact. energy: -1.115 local terms energy: -247.637380 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1353.112416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.112416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.712416 (E_RNA) where: Base-Base interactions energy: -791.515 where: short stacking energy: -332.890 Base-Backbone interact. energy: 0.783 local terms energy: -367.979515 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -77.150 flat angles C4'-P-C4' energy: -73.116 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -93.671 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1320.705814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.705814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.105814 (E_RNA) where: Base-Base interactions energy: -784.564 where: short stacking energy: -335.056 Base-Backbone interact. energy: -0.890 local terms energy: -342.651317 where: bonds (distance) C4'-P energy: -64.407 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -92.908 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1282.864386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.864386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.064386 (E_RNA) where: Base-Base interactions energy: -750.010 where: short stacking energy: -296.097 Base-Backbone interact. energy: -0.888 local terms energy: -341.167025 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1242.851255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.851255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.851255 (E_RNA) where: Base-Base interactions energy: -723.890 where: short stacking energy: -297.657 Base-Backbone interact. energy: -1.348 local terms energy: -328.613158 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -63.012 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1139.558070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.558070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.558070 (E_RNA) where: Base-Base interactions energy: -676.356 where: short stacking energy: -270.085 Base-Backbone interact. energy: -0.148 local terms energy: -283.053617 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -74.628 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1084.862010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.862010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.862010 (E_RNA) where: Base-Base interactions energy: -618.359 where: short stacking energy: -266.733 Base-Backbone interact. energy: -2.152 local terms energy: -293.351600 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1055.247812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.247812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.647812 (E_RNA) where: Base-Base interactions energy: -584.997 where: short stacking energy: -233.012 Base-Backbone interact. energy: -1.206 local terms energy: -294.444127 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -977.626777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.626777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.626777 (E_RNA) where: Base-Base interactions energy: -539.860 where: short stacking energy: -216.601 Base-Backbone interact. energy: -0.179 local terms energy: -266.587901 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -847.832632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.832632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.032632 (E_RNA) where: Base-Base interactions energy: -491.238 where: short stacking energy: -197.834 Base-Backbone interact. energy: 3.157 local terms energy: -222.952032 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -819.619391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.619391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.019391 (E_RNA) where: Base-Base interactions energy: -477.759 where: short stacking energy: -187.486 Base-Backbone interact. energy: 1.746 local terms energy: -214.006638 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1348.493226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.493226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.893226 (E_RNA) where: Base-Base interactions energy: -802.639 where: short stacking energy: -326.047 Base-Backbone interact. energy: -2.173 local terms energy: -351.081444 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -52.683 tors. eta vs tors. theta energy: -96.131 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1317.296545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.296545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.296545 (E_RNA) where: Base-Base interactions energy: -775.233 where: short stacking energy: -326.393 Base-Backbone interact. energy: -0.444 local terms energy: -352.619710 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -80.066 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -89.616 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1273.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.438822 (E_RNA) where: Base-Base interactions energy: -737.261 where: short stacking energy: -320.625 Base-Backbone interact. energy: -0.566 local terms energy: -341.611589 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1288.523670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.523670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.923670 (E_RNA) where: Base-Base interactions energy: -757.548 where: short stacking energy: -304.033 Base-Backbone interact. energy: -2.013 local terms energy: -336.363187 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -93.957 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1149.564889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.564889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.364889 (E_RNA) where: Base-Base interactions energy: -681.180 where: short stacking energy: -269.525 Base-Backbone interact. energy: -1.159 local terms energy: -289.025633 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1092.053665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.053665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.453665 (E_RNA) where: Base-Base interactions energy: -612.815 where: short stacking energy: -270.498 Base-Backbone interact. energy: -1.082 local terms energy: -312.557573 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1038.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.134594 (E_RNA) where: Base-Base interactions energy: -602.590 where: short stacking energy: -231.630 Base-Backbone interact. energy: -1.352 local terms energy: -265.192920 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -996.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.691674 (E_RNA) where: Base-Base interactions energy: -540.503 where: short stacking energy: -223.580 Base-Backbone interact. energy: -1.805 local terms energy: -288.383230 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -837.042601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.042601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.642601 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -196.384 Base-Backbone interact. energy: 0.525 local terms energy: -238.344457 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -828.721296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.721296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.121296 (E_RNA) where: Base-Base interactions energy: -471.212 where: short stacking energy: -194.395 Base-Backbone interact. energy: -3.619 local terms energy: -224.289593 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1359.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.319414 (E_RNA) where: Base-Base interactions energy: -797.504 where: short stacking energy: -352.373 Base-Backbone interact. energy: 0.253 local terms energy: -370.068448 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -95.844 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1311.799379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.799379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.199379 (E_RNA) where: Base-Base interactions energy: -779.896 where: short stacking energy: -320.552 Base-Backbone interact. energy: 3.131 local terms energy: -342.434253 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1261.696405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.696405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.896405 (E_RNA) where: Base-Base interactions energy: -724.727 where: short stacking energy: -308.332 Base-Backbone interact. energy: -0.171 local terms energy: -345.998701 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1271.415803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.415803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.215803 (E_RNA) where: Base-Base interactions energy: -747.994 where: short stacking energy: -323.355 Base-Backbone interact. energy: -1.050 local terms energy: -335.171422 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1166.432265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.432265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.232265 (E_RNA) where: Base-Base interactions energy: -673.301 where: short stacking energy: -261.073 Base-Backbone interact. energy: 1.398 local terms energy: -316.329056 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1118.941058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.941058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.141058 (E_RNA) where: Base-Base interactions energy: -648.079 where: short stacking energy: -272.498 Base-Backbone interact. energy: -0.513 local terms energy: -297.548525 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1060.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.518111 (E_RNA) where: Base-Base interactions energy: -611.390 where: short stacking energy: -265.711 Base-Backbone interact. energy: -0.284 local terms energy: -275.843429 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -78.432 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -973.322062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.322062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.522062 (E_RNA) where: Base-Base interactions energy: -519.658 where: short stacking energy: -205.823 Base-Backbone interact. energy: -1.178 local terms energy: -279.686825 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -813.158262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.158262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.158262 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -173.568 Base-Backbone interact. energy: 5.853 local terms energy: -250.707243 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -825.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.159406 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -178.728 Base-Backbone interact. energy: 1.516 local terms energy: -249.016286 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1368.466473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.466473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.866473 (E_RNA) where: Base-Base interactions energy: -823.133 where: short stacking energy: -334.802 Base-Backbone interact. energy: -2.348 local terms energy: -350.384822 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -95.906 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1312.085430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.085430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.685430 (E_RNA) where: Base-Base interactions energy: -778.089 where: short stacking energy: -299.278 Base-Backbone interact. energy: 0.340 local terms energy: -339.935654 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -86.087 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1281.961599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.961599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.561599 (E_RNA) where: Base-Base interactions energy: -754.227 where: short stacking energy: -316.782 Base-Backbone interact. energy: -0.440 local terms energy: -332.894184 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1250.399245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.399245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.799245 (E_RNA) where: Base-Base interactions energy: -739.187 where: short stacking energy: -288.672 Base-Backbone interact. energy: -0.363 local terms energy: -318.249440 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -80.706 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1161.825006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.825006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.425006 (E_RNA) where: Base-Base interactions energy: -682.345 where: short stacking energy: -263.067 Base-Backbone interact. energy: -2.756 local terms energy: -300.324243 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1077.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.985201 (E_RNA) where: Base-Base interactions energy: -596.548 where: short stacking energy: -243.712 Base-Backbone interact. energy: -2.510 local terms energy: -305.926739 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -72.235 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1072.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.049404 (E_RNA) where: Base-Base interactions energy: -619.321 where: short stacking energy: -259.551 Base-Backbone interact. energy: -0.767 local terms energy: -282.961469 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -975.762028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.762028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.762028 (E_RNA) where: Base-Base interactions energy: -560.109 where: short stacking energy: -235.175 Base-Backbone interact. energy: -0.604 local terms energy: -253.048593 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -830.122638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.122638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.122638 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -168.808 Base-Backbone interact. energy: 12.277 local terms energy: -239.045577 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -792.667820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.667820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.667820 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -174.586 Base-Backbone interact. energy: -2.030 local terms energy: -230.333468 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1352.999635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.999635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.399635 (E_RNA) where: Base-Base interactions energy: -810.448 where: short stacking energy: -333.330 Base-Backbone interact. energy: -4.136 local terms energy: -345.816049 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -71.451 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -91.673 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1338.302209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.302209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.702209 (E_RNA) where: Base-Base interactions energy: -788.856 where: short stacking energy: -331.507 Base-Backbone interact. energy: 0.483 local terms energy: -357.329845 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -91.247 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1259.980732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.980732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.180732 (E_RNA) where: Base-Base interactions energy: -733.474 where: short stacking energy: -307.017 Base-Backbone interact. energy: -1.346 local terms energy: -334.361347 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -76.573 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1233.945879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.945879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.945879 (E_RNA) where: Base-Base interactions energy: -729.856 where: short stacking energy: -291.900 Base-Backbone interact. energy: 0.157 local terms energy: -315.246607 where: bonds (distance) C4'-P energy: -65.123 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -71.789 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1150.260521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.260521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.460521 (E_RNA) where: Base-Base interactions energy: -686.533 where: short stacking energy: -259.623 Base-Backbone interact. energy: 0.216 local terms energy: -291.143525 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1069.573336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.573336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.373336 (E_RNA) where: Base-Base interactions energy: -621.860 where: short stacking energy: -240.062 Base-Backbone interact. energy: -1.447 local terms energy: -277.066700 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1010.181920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.181920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.381920 (E_RNA) where: Base-Base interactions energy: -560.899 where: short stacking energy: -243.869 Base-Backbone interact. energy: -1.885 local terms energy: -283.597678 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -992.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.673388 (E_RNA) where: Base-Base interactions energy: -536.512 where: short stacking energy: -227.786 Base-Backbone interact. energy: 0.874 local terms energy: -286.034955 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -891.302589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.302589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.702589 (E_RNA) where: Base-Base interactions energy: -520.541 where: short stacking energy: -208.859 Base-Backbone interact. energy: -0.836 local terms energy: -204.325870 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -778.701137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.701137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.701137 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -160.679 Base-Backbone interact. energy: 1.162 local terms energy: -234.262779 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1341.569055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.569055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.969055 (E_RNA) where: Base-Base interactions energy: -799.819 where: short stacking energy: -333.887 Base-Backbone interact. energy: -1.572 local terms energy: -347.577999 where: bonds (distance) C4'-P energy: -75.097 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1326.676430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.676430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.476430 (E_RNA) where: Base-Base interactions energy: -789.490 where: short stacking energy: -327.219 Base-Backbone interact. energy: -0.366 local terms energy: -349.620082 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -81.099 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -90.901 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1267.561168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.561168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.761168 (E_RNA) where: Base-Base interactions energy: -742.240 where: short stacking energy: -320.078 Base-Backbone interact. energy: 3.105 local terms energy: -337.625445 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -70.415 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1211.390375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.390375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.990375 (E_RNA) where: Base-Base interactions energy: -693.991 where: short stacking energy: -287.861 Base-Backbone interact. energy: -0.516 local terms energy: -322.483197 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -71.218 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1171.147879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.147879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.747879 (E_RNA) where: Base-Base interactions energy: -685.017 where: short stacking energy: -256.787 Base-Backbone interact. energy: 0.457 local terms energy: -310.187581 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1093.455679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.455679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.255679 (E_RNA) where: Base-Base interactions energy: -630.693 where: short stacking energy: -266.413 Base-Backbone interact. energy: -0.998 local terms energy: -292.564180 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1022.192975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.192975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.592975 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -239.154 Base-Backbone interact. energy: -0.618 local terms energy: -276.556312 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1017.855609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.855609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.255609 (E_RNA) where: Base-Base interactions energy: -565.903 where: short stacking energy: -247.763 Base-Backbone interact. energy: -0.747 local terms energy: -285.605566 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -71.602 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -947.270565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.270565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.070565 (E_RNA) where: Base-Base interactions energy: -538.421 where: short stacking energy: -218.242 Base-Backbone interact. energy: 1.395 local terms energy: -241.044368 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -803.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.506934 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.772 local terms energy: -222.001393 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1355.672857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.672857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.072857 (E_RNA) where: Base-Base interactions energy: -809.791 where: short stacking energy: -344.220 Base-Backbone interact. energy: -0.942 local terms energy: -352.340028 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -93.775 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1305.990803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.990803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.190803 (E_RNA) where: Base-Base interactions energy: -757.911 where: short stacking energy: -306.431 Base-Backbone interact. energy: -0.900 local terms energy: -356.380429 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -55.500 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1303.952516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.952516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.552516 (E_RNA) where: Base-Base interactions energy: -766.838 where: short stacking energy: -311.223 Base-Backbone interact. energy: -1.973 local terms energy: -340.741047 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1237.314951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.314951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.914951 (E_RNA) where: Base-Base interactions energy: -728.974 where: short stacking energy: -304.812 Base-Backbone interact. energy: -0.352 local terms energy: -313.588044 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -82.093 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1197.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.612484 (E_RNA) where: Base-Base interactions energy: -734.988 where: short stacking energy: -284.563 Base-Backbone interact. energy: 0.514 local terms energy: -288.138158 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1097.240599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.240599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.240599 (E_RNA) where: Base-Base interactions energy: -638.071 where: short stacking energy: -279.768 Base-Backbone interact. energy: -1.690 local terms energy: -286.479687 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1063.652759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.652759 (E_RNA) where: Base-Base interactions energy: -601.216 where: short stacking energy: -230.062 Base-Backbone interact. energy: 0.512 local terms energy: -282.948881 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1013.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.777067 (E_RNA) where: Base-Base interactions energy: -550.324 where: short stacking energy: -232.161 Base-Backbone interact. energy: -0.590 local terms energy: -291.862992 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -972.457115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.457115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.057115 (E_RNA) where: Base-Base interactions energy: -554.610 where: short stacking energy: -195.273 Base-Backbone interact. energy: -0.818 local terms energy: -231.629016 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -802.141337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.141337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.941337 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -168.272 Base-Backbone interact. energy: -2.162 local terms energy: -233.881223 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1340.865611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.865611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.265611 (E_RNA) where: Base-Base interactions energy: -789.925 where: short stacking energy: -336.129 Base-Backbone interact. energy: -0.938 local terms energy: -357.403003 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -98.485 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1329.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.750987 (E_RNA) where: Base-Base interactions energy: -791.074 where: short stacking energy: -316.433 Base-Backbone interact. energy: -1.871 local terms energy: -341.806692 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -51.152 tors. eta vs tors. theta energy: -88.550 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1285.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.501683 (E_RNA) where: Base-Base interactions energy: -753.395 where: short stacking energy: -303.418 Base-Backbone interact. energy: -1.492 local terms energy: -337.614756 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -88.221 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1240.142396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.142396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.142396 (E_RNA) where: Base-Base interactions energy: -730.755 where: short stacking energy: -309.702 Base-Backbone interact. energy: -1.339 local terms energy: -319.048545 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -69.249 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1150.641702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.641702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.641702 (E_RNA) where: Base-Base interactions energy: -683.549 where: short stacking energy: -265.878 Base-Backbone interact. energy: -4.862 local terms energy: -282.230698 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1095.365897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.365897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.565897 (E_RNA) where: Base-Base interactions energy: -641.283 where: short stacking energy: -268.590 Base-Backbone interact. energy: -1.980 local terms energy: -279.303045 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1038.193207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.193207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.193207 (E_RNA) where: Base-Base interactions energy: -585.432 where: short stacking energy: -231.824 Base-Backbone interact. energy: -0.828 local terms energy: -280.933099 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1004.611979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.611979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.411979 (E_RNA) where: Base-Base interactions energy: -551.895 where: short stacking energy: -213.729 Base-Backbone interact. energy: -0.261 local terms energy: -274.255359 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -957.071040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.071040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.871040 (E_RNA) where: Base-Base interactions energy: -525.649 where: short stacking energy: -215.852 Base-Backbone interact. energy: -0.572 local terms energy: -243.650491 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -771.345978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.345978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.145978 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -161.875 Base-Backbone interact. energy: 0.574 local terms energy: -225.006550 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1344.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.039776 (E_RNA) where: Base-Base interactions energy: -790.781 where: short stacking energy: -329.677 Base-Backbone interact. energy: -2.131 local terms energy: -364.127352 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1307.547424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.547424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.947424 (E_RNA) where: Base-Base interactions energy: -784.173 where: short stacking energy: -319.710 Base-Backbone interact. energy: -3.906 local terms energy: -326.868487 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -85.999 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1296.264110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.264110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.464110 (E_RNA) where: Base-Base interactions energy: -787.533 where: short stacking energy: -318.872 Base-Backbone interact. energy: -1.662 local terms energy: -316.269137 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -88.301 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1230.172608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.172608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.972608 (E_RNA) where: Base-Base interactions energy: -736.917 where: short stacking energy: -316.398 Base-Backbone interact. energy: -1.809 local terms energy: -304.246445 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -92.740 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1153.555901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.555901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.355901 (E_RNA) where: Base-Base interactions energy: -675.213 where: short stacking energy: -250.119 Base-Backbone interact. energy: 1.738 local terms energy: -301.880295 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1085.342987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.342987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.942987 (E_RNA) where: Base-Base interactions energy: -614.536 where: short stacking energy: -263.579 Base-Backbone interact. energy: -1.062 local terms energy: -302.344604 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1076.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.104697 (E_RNA) where: Base-Base interactions energy: -604.341 where: short stacking energy: -271.832 Base-Backbone interact. energy: -2.170 local terms energy: -298.594153 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1019.065966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.065966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.865966 (E_RNA) where: Base-Base interactions energy: -565.828 where: short stacking energy: -233.168 Base-Backbone interact. energy: -3.008 local terms energy: -263.029934 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -997.412453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.412453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.212453 (E_RNA) where: Base-Base interactions energy: -574.982 where: short stacking energy: -219.591 Base-Backbone interact. energy: -0.134 local terms energy: -235.097012 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -797.670296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.670296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.470296 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -179.099 Base-Backbone interact. energy: 1.320 local terms energy: -216.951510 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1337.404921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.404921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.804921 (E_RNA) where: Base-Base interactions energy: -798.165 where: short stacking energy: -331.262 Base-Backbone interact. energy: -0.912 local terms energy: -345.727699 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1321.976211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.976211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.376211 (E_RNA) where: Base-Base interactions energy: -778.963 where: short stacking energy: -322.742 Base-Backbone interact. energy: -1.914 local terms energy: -348.498434 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -80.234 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1280.849998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.849998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.649998 (E_RNA) where: Base-Base interactions energy: -756.362 where: short stacking energy: -307.861 Base-Backbone interact. energy: -3.348 local terms energy: -333.940388 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -89.380 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1220.175773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.175773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.575773 (E_RNA) where: Base-Base interactions energy: -719.826 where: short stacking energy: -303.595 Base-Backbone interact. energy: 1.656 local terms energy: -309.406070 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1158.241185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.241185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.241185 (E_RNA) where: Base-Base interactions energy: -683.429 where: short stacking energy: -242.569 Base-Backbone interact. energy: -0.293 local terms energy: -294.519450 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -77.967 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1135.419494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.419494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.019494 (E_RNA) where: Base-Base interactions energy: -646.424 where: short stacking energy: -277.966 Base-Backbone interact. energy: 0.491 local terms energy: -322.086371 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -66.873 flat angles C4'-P-C4' energy: -71.806 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1081.152155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.152155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.552155 (E_RNA) where: Base-Base interactions energy: -609.001 where: short stacking energy: -234.030 Base-Backbone interact. energy: -0.551 local terms energy: -278.999806 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1060.457777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.457777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.857777 (E_RNA) where: Base-Base interactions energy: -616.133 where: short stacking energy: -259.949 Base-Backbone interact. energy: -1.482 local terms energy: -277.242896 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1026.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.312058 (E_RNA) where: Base-Base interactions energy: -566.507 where: short stacking energy: -220.578 Base-Backbone interact. energy: 6.726 local terms energy: -275.530842 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -794.661756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.461756 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -175.275 Base-Backbone interact. energy: 1.078 local terms energy: -222.721951 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1342.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.659909 (E_RNA) where: Base-Base interactions energy: -796.720 where: short stacking energy: -335.142 Base-Backbone interact. energy: -1.503 local terms energy: -355.437092 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -75.114 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -55.139 tors. eta vs tors. theta energy: -91.746 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1320.173645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.173645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.773645 (E_RNA) where: Base-Base interactions energy: -779.403 where: short stacking energy: -346.442 Base-Backbone interact. energy: -1.826 local terms energy: -344.544378 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -80.479 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -97.879 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1276.981248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.981248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.581248 (E_RNA) where: Base-Base interactions energy: -754.626 where: short stacking energy: -323.019 Base-Backbone interact. energy: 1.417 local terms energy: -338.371916 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1235.476637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.876637 (E_RNA) where: Base-Base interactions energy: -720.399 where: short stacking energy: -282.136 Base-Backbone interact. energy: 3.009 local terms energy: -325.486867 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1170.573746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.773746 (E_RNA) where: Base-Base interactions energy: -696.912 where: short stacking energy: -280.045 Base-Backbone interact. energy: 4.151 local terms energy: -296.013299 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1146.818667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.818667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.818667 (E_RNA) where: Base-Base interactions energy: -671.185 where: short stacking energy: -263.133 Base-Backbone interact. energy: -1.757 local terms energy: -284.876442 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1090.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.017447 (E_RNA) where: Base-Base interactions energy: -622.011 where: short stacking energy: -260.440 Base-Backbone interact. energy: -0.954 local terms energy: -304.052397 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1117.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.159577 (E_RNA) where: Base-Base interactions energy: -655.235 where: short stacking energy: -252.822 Base-Backbone interact. energy: -2.163 local terms energy: -276.761604 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -75.399 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -999.647254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.647254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.447254 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -231.607 Base-Backbone interact. energy: -0.647 local terms energy: -266.488496 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -816.020963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.020963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.820963 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -194.333 Base-Backbone interact. energy: 0.188 local terms energy: -231.256587 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1352.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.660119 (E_RNA) where: Base-Base interactions energy: -800.052 where: short stacking energy: -348.605 Base-Backbone interact. energy: -0.700 local terms energy: -360.907573 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1305.141130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.141130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.741130 (E_RNA) where: Base-Base interactions energy: -774.371 where: short stacking energy: -326.499 Base-Backbone interact. energy: -1.471 local terms energy: -334.898351 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -89.708 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1266.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.245970 (E_RNA) where: Base-Base interactions energy: -732.124 where: short stacking energy: -296.670 Base-Backbone interact. energy: -3.338 local terms energy: -336.784206 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1235.128736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.128736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.928736 (E_RNA) where: Base-Base interactions energy: -716.420 where: short stacking energy: -294.589 Base-Backbone interact. energy: -3.915 local terms energy: -327.594244 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1203.775990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.775990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.175990 (E_RNA) where: Base-Base interactions energy: -683.280 where: short stacking energy: -284.639 Base-Backbone interact. energy: -2.360 local terms energy: -325.536341 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1120.496042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.496042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.896042 (E_RNA) where: Base-Base interactions energy: -658.087 where: short stacking energy: -233.910 Base-Backbone interact. energy: 4.135 local terms energy: -291.944255 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1106.188250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.188250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.788250 (E_RNA) where: Base-Base interactions energy: -632.999 where: short stacking energy: -272.717 Base-Backbone interact. energy: 2.756 local terms energy: -281.545123 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1008.169443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.169443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.169443 (E_RNA) where: Base-Base interactions energy: -558.322 where: short stacking energy: -236.085 Base-Backbone interact. energy: -0.804 local terms energy: -278.044095 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1017.481644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.481644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.281644 (E_RNA) where: Base-Base interactions energy: -590.600 where: short stacking energy: -232.753 Base-Backbone interact. energy: -1.931 local terms energy: -255.750526 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -799.669958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.669958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.469958 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -181.971 Base-Backbone interact. energy: 1.243 local terms energy: -239.869932 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1353.594096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.594096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.994096 (E_RNA) where: Base-Base interactions energy: -794.556 where: short stacking energy: -334.987 Base-Backbone interact. energy: -0.410 local terms energy: -366.028268 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -74.436 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1300.711562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.711562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.111562 (E_RNA) where: Base-Base interactions energy: -768.515 where: short stacking energy: -311.136 Base-Backbone interact. energy: 1.797 local terms energy: -341.393197 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -71.319 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -81.190 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1258.146154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.146154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.546154 (E_RNA) where: Base-Base interactions energy: -713.025 where: short stacking energy: -307.703 Base-Backbone interact. energy: -1.297 local terms energy: -351.224761 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -86.793 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1242.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.770915 (E_RNA) where: Base-Base interactions energy: -723.630 where: short stacking energy: -309.331 Base-Backbone interact. energy: 0.338 local terms energy: -332.478444 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -88.017 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1224.299798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.299798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.699798 (E_RNA) where: Base-Base interactions energy: -717.450 where: short stacking energy: -273.829 Base-Backbone interact. energy: -4.177 local terms energy: -310.072708 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1130.457170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.457170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.457170 (E_RNA) where: Base-Base interactions energy: -676.540 where: short stacking energy: -256.697 Base-Backbone interact. energy: 0.176 local terms energy: -274.092425 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1082.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.000113 (E_RNA) where: Base-Base interactions energy: -607.494 where: short stacking energy: -241.277 Base-Backbone interact. energy: -0.724 local terms energy: -283.782206 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1001.567932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.567932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.367932 (E_RNA) where: Base-Base interactions energy: -536.804 where: short stacking energy: -228.096 Base-Backbone interact. energy: -1.041 local terms energy: -294.523117 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -988.878642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.878642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.678642 (E_RNA) where: Base-Base interactions energy: -562.350 where: short stacking energy: -233.772 Base-Backbone interact. energy: 0.262 local terms energy: -257.590650 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -792.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.905749 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -171.999 Base-Backbone interact. energy: -1.310 local terms energy: -232.752476 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1355.734433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.734433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.334433 (E_RNA) where: Base-Base interactions energy: -801.356 where: short stacking energy: -330.978 Base-Backbone interact. energy: 0.091 local terms energy: -360.069215 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1285.554495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.554495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.954495 (E_RNA) where: Base-Base interactions energy: -761.706 where: short stacking energy: -311.040 Base-Backbone interact. energy: -2.306 local terms energy: -328.942569 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1265.057873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.057873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.457873 (E_RNA) where: Base-Base interactions energy: -729.141 where: short stacking energy: -303.709 Base-Backbone interact. energy: 0.624 local terms energy: -343.940624 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -75.989 flat angles P-C4'-P energy: -57.805 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1238.336610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.336610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.736610 (E_RNA) where: Base-Base interactions energy: -707.559 where: short stacking energy: -306.642 Base-Backbone interact. energy: -0.766 local terms energy: -346.411826 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -82.496 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1217.342994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.342994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.742994 (E_RNA) where: Base-Base interactions energy: -712.081 where: short stacking energy: -280.913 Base-Backbone interact. energy: -0.133 local terms energy: -312.528522 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1143.662068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.662068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.062068 (E_RNA) where: Base-Base interactions energy: -664.123 where: short stacking energy: -250.111 Base-Backbone interact. energy: -0.101 local terms energy: -304.838177 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1065.058405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.058405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.058405 (E_RNA) where: Base-Base interactions energy: -592.737 where: short stacking energy: -236.471 Base-Backbone interact. energy: 1.178 local terms energy: -284.499525 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1044.970546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.970546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.970546 (E_RNA) where: Base-Base interactions energy: -599.545 where: short stacking energy: -247.932 Base-Backbone interact. energy: -2.474 local terms energy: -271.951806 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -986.026297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.026297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.826297 (E_RNA) where: Base-Base interactions energy: -548.604 where: short stacking energy: -236.844 Base-Backbone interact. energy: 0.251 local terms energy: -268.472522 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -784.888204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.888204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.688204 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -157.250 Base-Backbone interact. energy: 3.476 local terms energy: -234.007996 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1354.524832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.524832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.124832 (E_RNA) where: Base-Base interactions energy: -795.850 where: short stacking energy: -348.021 Base-Backbone interact. energy: -1.789 local terms energy: -362.485225 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -103.593 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1303.619238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.619238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.219238 (E_RNA) where: Base-Base interactions energy: -775.798 where: short stacking energy: -328.496 Base-Backbone interact. energy: 0.344 local terms energy: -333.764906 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1250.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.772980 (E_RNA) where: Base-Base interactions energy: -737.429 where: short stacking energy: -307.465 Base-Backbone interact. energy: -2.109 local terms energy: -318.234461 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -74.567 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1219.574154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.574154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.574154 (E_RNA) where: Base-Base interactions energy: -718.517 where: short stacking energy: -304.384 Base-Backbone interact. energy: -2.088 local terms energy: -318.968328 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -87.655 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1228.004411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.004411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.804411 (E_RNA) where: Base-Base interactions energy: -714.815 where: short stacking energy: -290.975 Base-Backbone interact. energy: -4.558 local terms energy: -321.431462 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -98.683 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1102.745059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.745059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.345059 (E_RNA) where: Base-Base interactions energy: -646.706 where: short stacking energy: -261.477 Base-Backbone interact. energy: -1.988 local terms energy: -277.651438 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -64.715 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1056.838083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.838083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.038083 (E_RNA) where: Base-Base interactions energy: -588.166 where: short stacking energy: -235.072 Base-Backbone interact. energy: -0.959 local terms energy: -276.913239 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1010.118532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.118532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.118532 (E_RNA) where: Base-Base interactions energy: -586.509 where: short stacking energy: -245.586 Base-Backbone interact. energy: -1.343 local terms energy: -260.266637 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -965.833487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.833487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.633487 (E_RNA) where: Base-Base interactions energy: -552.715 where: short stacking energy: -215.624 Base-Backbone interact. energy: 0.072 local terms energy: -243.990529 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -788.478316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.478316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.278316 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -178.858 Base-Backbone interact. energy: 3.842 local terms energy: -223.022686 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1374.411771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.411771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.011771 (E_RNA) where: Base-Base interactions energy: -807.111 where: short stacking energy: -362.369 Base-Backbone interact. energy: -2.554 local terms energy: -370.347145 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -79.217 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -102.955 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1325.338970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.338970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.338970 (E_RNA) where: Base-Base interactions energy: -773.342 where: short stacking energy: -331.220 Base-Backbone interact. energy: 1.541 local terms energy: -364.537517 where: bonds (distance) C4'-P energy: -72.437 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1229.502343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.502343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.902343 (E_RNA) where: Base-Base interactions energy: -718.182 where: short stacking energy: -288.690 Base-Backbone interact. energy: -0.868 local terms energy: -317.852391 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -69.655 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1208.969774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.969774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.569774 (E_RNA) where: Base-Base interactions energy: -701.557 where: short stacking energy: -290.780 Base-Backbone interact. energy: 2.155 local terms energy: -324.168070 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -66.635 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1212.643248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.643248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.843248 (E_RNA) where: Base-Base interactions energy: -708.346 where: short stacking energy: -280.845 Base-Backbone interact. energy: -3.176 local terms energy: -310.321303 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1089.947652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.947652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.147652 (E_RNA) where: Base-Base interactions energy: -641.839 where: short stacking energy: -241.382 Base-Backbone interact. energy: 2.053 local terms energy: -277.361110 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1087.245390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.245390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.845390 (E_RNA) where: Base-Base interactions energy: -610.890 where: short stacking energy: -264.488 Base-Backbone interact. energy: -1.327 local terms energy: -289.628701 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1014.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.479282 (E_RNA) where: Base-Base interactions energy: -580.887 where: short stacking energy: -220.121 Base-Backbone interact. energy: -0.156 local terms energy: -269.436577 where: bonds (distance) C4'-P energy: -62.261 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -963.604555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.604555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.404555 (E_RNA) where: Base-Base interactions energy: -537.062 where: short stacking energy: -196.987 Base-Backbone interact. energy: 1.585 local terms energy: -258.927637 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -816.537015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.537015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.337015 (E_RNA) where: Base-Base interactions energy: -453.945 where: short stacking energy: -198.584 Base-Backbone interact. energy: 1.432 local terms energy: -230.823673 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1362.557173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.757173 (E_RNA) where: Base-Base interactions energy: -814.258 where: short stacking energy: -353.615 Base-Backbone interact. energy: -0.142 local terms energy: -357.356776 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -75.352 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -95.464 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1305.027005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.027005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.627005 (E_RNA) where: Base-Base interactions energy: -756.156 where: short stacking energy: -326.331 Base-Backbone interact. energy: -0.170 local terms energy: -354.301731 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -93.548 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1272.097102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.097102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.497102 (E_RNA) where: Base-Base interactions energy: -749.194 where: short stacking energy: -313.609 Base-Backbone interact. energy: -2.283 local terms energy: -328.020489 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -82.943 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1284.977808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.977808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.577808 (E_RNA) where: Base-Base interactions energy: -765.110 where: short stacking energy: -312.209 Base-Backbone interact. energy: -5.260 local terms energy: -320.208076 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -84.702 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1206.631210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.631210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.231210 (E_RNA) where: Base-Base interactions energy: -703.937 where: short stacking energy: -277.217 Base-Backbone interact. energy: -0.625 local terms energy: -316.669116 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1095.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.324376 (E_RNA) where: Base-Base interactions energy: -631.115 where: short stacking energy: -248.294 Base-Backbone interact. energy: -4.524 local terms energy: -288.685271 where: bonds (distance) C4'-P energy: -62.282 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1120.092667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.092667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.892667 (E_RNA) where: Base-Base interactions energy: -640.550 where: short stacking energy: -258.715 Base-Backbone interact. energy: -1.956 local terms energy: -290.386375 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1052.470080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.470080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.270080 (E_RNA) where: Base-Base interactions energy: -598.950 where: short stacking energy: -238.799 Base-Backbone interact. energy: -3.499 local terms energy: -271.821873 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -979.945381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.745381 (E_RNA) where: Base-Base interactions energy: -549.378 where: short stacking energy: -214.633 Base-Backbone interact. energy: -1.867 local terms energy: -259.500575 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -840.995625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.995625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.595625 (E_RNA) where: Base-Base interactions energy: -453.157 where: short stacking energy: -198.308 Base-Backbone interact. energy: 2.459 local terms energy: -258.897101 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1364.563464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.563464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.963464 (E_RNA) where: Base-Base interactions energy: -815.843 where: short stacking energy: -347.270 Base-Backbone interact. energy: -0.660 local terms energy: -355.460523 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -98.547 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1302.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.452481 (E_RNA) where: Base-Base interactions energy: -770.506 where: short stacking energy: -338.141 Base-Backbone interact. energy: 0.101 local terms energy: -338.047316 where: bonds (distance) C4'-P energy: -74.643 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1314.011789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.011789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.211789 (E_RNA) where: Base-Base interactions energy: -778.065 where: short stacking energy: -331.256 Base-Backbone interact. energy: -1.591 local terms energy: -343.556096 where: bonds (distance) C4'-P energy: -65.236 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -95.145 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1233.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.881727 (E_RNA) where: Base-Base interactions energy: -706.375 where: short stacking energy: -306.269 Base-Backbone interact. energy: -1.649 local terms energy: -330.858186 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1222.308968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.308968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.508968 (E_RNA) where: Base-Base interactions energy: -714.107 where: short stacking energy: -299.356 Base-Backbone interact. energy: -1.603 local terms energy: -324.798876 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -79.461 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -86.032 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1065.560327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.560327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.160327 (E_RNA) where: Base-Base interactions energy: -649.348 where: short stacking energy: -246.257 Base-Backbone interact. energy: 8.866 local terms energy: -257.678958 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1095.430044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.430044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.830044 (E_RNA) where: Base-Base interactions energy: -630.658 where: short stacking energy: -245.843 Base-Backbone interact. energy: -1.436 local terms energy: -270.735393 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1033.766903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.766903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.566903 (E_RNA) where: Base-Base interactions energy: -583.674 where: short stacking energy: -234.603 Base-Backbone interact. energy: -4.284 local terms energy: -258.608324 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -952.823162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.823162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.223162 (E_RNA) where: Base-Base interactions energy: -523.444 where: short stacking energy: -216.272 Base-Backbone interact. energy: -1.466 local terms energy: -262.312845 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -812.922912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.922912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.722912 (E_RNA) where: Base-Base interactions energy: -452.611 where: short stacking energy: -180.929 Base-Backbone interact. energy: -0.002 local terms energy: -227.110179 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1360.647995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.247995 (E_RNA) where: Base-Base interactions energy: -819.406 where: short stacking energy: -336.323 Base-Backbone interact. energy: -1.659 local terms energy: -345.183166 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -54.059 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1351.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.387196 (E_RNA) where: Base-Base interactions energy: -795.694 where: short stacking energy: -320.957 Base-Backbone interact. energy: -1.612 local terms energy: -363.081155 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -81.767 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -94.650 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1287.649465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.649465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.049465 (E_RNA) where: Base-Base interactions energy: -737.736 where: short stacking energy: -304.948 Base-Backbone interact. energy: -1.125 local terms energy: -356.188367 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1232.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.022761 (E_RNA) where: Base-Base interactions energy: -717.301 where: short stacking energy: -300.742 Base-Backbone interact. energy: -1.645 local terms energy: -321.076312 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -80.398 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1193.638467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.638467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.438467 (E_RNA) where: Base-Base interactions energy: -691.924 where: short stacking energy: -282.503 Base-Backbone interact. energy: -2.396 local terms energy: -312.118799 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -81.049 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1121.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.002500 (E_RNA) where: Base-Base interactions energy: -650.576 where: short stacking energy: -245.681 Base-Backbone interact. energy: -2.294 local terms energy: -276.133254 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1091.743158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.743158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.143158 (E_RNA) where: Base-Base interactions energy: -631.621 where: short stacking energy: -224.835 Base-Backbone interact. energy: 11.436 local terms energy: -305.958657 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1091.739741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.739741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.139741 (E_RNA) where: Base-Base interactions energy: -610.422 where: short stacking energy: -235.196 Base-Backbone interact. energy: 1.214 local terms energy: -298.931249 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -72.091 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -953.786605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.786605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.586605 (E_RNA) where: Base-Base interactions energy: -533.944 where: short stacking energy: -200.225 Base-Backbone interact. energy: 0.680 local terms energy: -251.322508 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -832.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.579498 (E_RNA) where: Base-Base interactions energy: -460.329 where: short stacking energy: -204.329 Base-Backbone interact. energy: 0.052 local terms energy: -241.302905 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -65.186 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1378.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.620388 (E_RNA) where: Base-Base interactions energy: -806.054 where: short stacking energy: -337.595 Base-Backbone interact. energy: -2.709 local terms energy: -378.857424 where: bonds (distance) C4'-P energy: -72.124 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -99.571 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1365.488544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.488544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.488544 (E_RNA) where: Base-Base interactions energy: -814.392 where: short stacking energy: -349.913 Base-Backbone interact. energy: -0.267 local terms energy: -361.828771 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1273.813089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.813089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.613089 (E_RNA) where: Base-Base interactions energy: -746.317 where: short stacking energy: -308.702 Base-Backbone interact. energy: -1.074 local terms energy: -339.222950 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -73.866 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1211.224653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.224653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.824653 (E_RNA) where: Base-Base interactions energy: -706.843 where: short stacking energy: -292.236 Base-Backbone interact. energy: -2.632 local terms energy: -307.350214 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1188.925694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.925694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.725694 (E_RNA) where: Base-Base interactions energy: -689.449 where: short stacking energy: -286.591 Base-Backbone interact. energy: -2.792 local terms energy: -309.484342 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1155.342368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.342368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.342368 (E_RNA) where: Base-Base interactions energy: -669.459 where: short stacking energy: -271.091 Base-Backbone interact. energy: -0.870 local terms energy: -296.013159 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1048.264285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.264285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.464285 (E_RNA) where: Base-Base interactions energy: -615.033 where: short stacking energy: -250.066 Base-Backbone interact. energy: 9.775 local terms energy: -270.206794 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1031.590929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.590929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.990929 (E_RNA) where: Base-Base interactions energy: -573.440 where: short stacking energy: -225.844 Base-Backbone interact. energy: -1.881 local terms energy: -272.669269 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -952.448648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.448648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.248648 (E_RNA) where: Base-Base interactions energy: -517.282 where: short stacking energy: -217.927 Base-Backbone interact. energy: 2.791 local terms energy: -268.758117 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -800.809643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.809643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.609643 (E_RNA) where: Base-Base interactions energy: -461.566 where: short stacking energy: -180.324 Base-Backbone interact. energy: -0.276 local terms energy: -205.767269 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1380.887551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.887551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.087551 (E_RNA) where: Base-Base interactions energy: -829.870 where: short stacking energy: -336.422 Base-Backbone interact. energy: -4.795 local terms energy: -355.421945 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1337.543813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.543813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.343813 (E_RNA) where: Base-Base interactions energy: -803.075 where: short stacking energy: -335.805 Base-Backbone interact. energy: -0.467 local terms energy: -346.801839 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -82.734 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -91.757 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1260.195022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.195022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.795022 (E_RNA) where: Base-Base interactions energy: -747.991 where: short stacking energy: -310.396 Base-Backbone interact. energy: 0.267 local terms energy: -318.071508 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1199.223282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.223282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.623282 (E_RNA) where: Base-Base interactions energy: -694.619 where: short stacking energy: -272.430 Base-Backbone interact. energy: -2.754 local terms energy: -318.250261 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -70.893 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -78.871 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1187.223726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.223726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.623726 (E_RNA) where: Base-Base interactions energy: -679.175 where: short stacking energy: -273.299 Base-Backbone interact. energy: 1.286 local terms energy: -316.735171 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -70.989 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1129.623813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.623813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.823813 (E_RNA) where: Base-Base interactions energy: -625.213 where: short stacking energy: -270.495 Base-Backbone interact. energy: -1.200 local terms energy: -312.410778 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1031.897076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.897076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.897076 (E_RNA) where: Base-Base interactions energy: -576.995 where: short stacking energy: -224.276 Base-Backbone interact. energy: 3.643 local terms energy: -287.544894 where: bonds (distance) C4'-P energy: -68.719 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1067.891514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.891514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.091514 (E_RNA) where: Base-Base interactions energy: -597.805 where: short stacking energy: -241.415 Base-Backbone interact. energy: -1.235 local terms energy: -278.051863 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -968.261503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.261503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.861503 (E_RNA) where: Base-Base interactions energy: -536.858 where: short stacking energy: -213.749 Base-Backbone interact. energy: 0.700 local terms energy: -264.703054 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -829.865643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.865643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.465643 (E_RNA) where: Base-Base interactions energy: -467.330 where: short stacking energy: -203.850 Base-Backbone interact. energy: -1.160 local terms energy: -229.975467 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1391.712637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.712637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.112637 (E_RNA) where: Base-Base interactions energy: -829.792 where: short stacking energy: -347.227 Base-Backbone interact. energy: -1.513 local terms energy: -367.807155 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -100.014 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1321.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.833681 (E_RNA) where: Base-Base interactions energy: -779.106 where: short stacking energy: -332.891 Base-Backbone interact. energy: 0.231 local terms energy: -351.958439 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1283.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.286531 (E_RNA) where: Base-Base interactions energy: -749.112 where: short stacking energy: -305.742 Base-Backbone interact. energy: -0.483 local terms energy: -346.691454 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -74.326 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -86.263 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1216.257728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.257728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.657728 (E_RNA) where: Base-Base interactions energy: -711.229 where: short stacking energy: -287.734 Base-Backbone interact. energy: -0.348 local terms energy: -321.080696 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1177.897545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.897545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.097545 (E_RNA) where: Base-Base interactions energy: -688.865 where: short stacking energy: -278.660 Base-Backbone interact. energy: -0.976 local terms energy: -297.256165 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1174.590563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.590563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.390563 (E_RNA) where: Base-Base interactions energy: -691.620 where: short stacking energy: -281.854 Base-Backbone interact. energy: -0.900 local terms energy: -294.870240 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -75.178 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1130.124942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.124942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.924942 (E_RNA) where: Base-Base interactions energy: -640.203 where: short stacking energy: -275.599 Base-Backbone interact. energy: 0.542 local terms energy: -303.264093 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -74.446 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1064.832425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.832425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.232425 (E_RNA) where: Base-Base interactions energy: -602.876 where: short stacking energy: -229.766 Base-Backbone interact. energy: 4.741 local terms energy: -292.097867 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1032.528338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.528338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.128338 (E_RNA) where: Base-Base interactions energy: -574.392 where: short stacking energy: -228.054 Base-Backbone interact. energy: 0.261 local terms energy: -290.998052 where: bonds (distance) C4'-P energy: -60.640 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -803.567460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.567460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.967460 (E_RNA) where: Base-Base interactions energy: -454.456 where: short stacking energy: -178.620 Base-Backbone interact. energy: 1.169 local terms energy: -220.681003 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1367.763361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.763361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.763361 (E_RNA) where: Base-Base interactions energy: -827.460 where: short stacking energy: -348.674 Base-Backbone interact. energy: -2.202 local terms energy: -349.100736 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1332.872507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.872507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.472507 (E_RNA) where: Base-Base interactions energy: -790.457 where: short stacking energy: -326.168 Base-Backbone interact. energy: -2.567 local terms energy: -345.447750 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1268.466653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.466653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.066653 (E_RNA) where: Base-Base interactions energy: -738.441 where: short stacking energy: -301.653 Base-Backbone interact. energy: -1.252 local terms energy: -334.373865 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -73.711 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -79.999 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1217.209688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.209688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.009688 (E_RNA) where: Base-Base interactions energy: -702.431 where: short stacking energy: -278.048 Base-Backbone interact. energy: 0.013 local terms energy: -327.591172 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1167.301077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.301077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.501077 (E_RNA) where: Base-Base interactions energy: -672.302 where: short stacking energy: -262.665 Base-Backbone interact. energy: -2.520 local terms energy: -301.679036 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1145.814113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.814113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.214113 (E_RNA) where: Base-Base interactions energy: -647.597 where: short stacking energy: -275.954 Base-Backbone interact. energy: 0.132 local terms energy: -305.749200 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1114.333875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.333875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.733875 (E_RNA) where: Base-Base interactions energy: -647.417 where: short stacking energy: -269.522 Base-Backbone interact. energy: 0.722 local terms energy: -275.038551 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1034.306916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.106916 (E_RNA) where: Base-Base interactions energy: -601.136 where: short stacking energy: -214.255 Base-Backbone interact. energy: -4.137 local terms energy: -259.833329 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -945.572794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.572794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.972794 (E_RNA) where: Base-Base interactions energy: -509.564 where: short stacking energy: -199.206 Base-Backbone interact. energy: 1.006 local terms energy: -262.414418 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -820.582766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.582766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.582766 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -178.423 Base-Backbone interact. energy: -1.603 local terms energy: -248.505462 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1353.574603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.574603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.774603 (E_RNA) where: Base-Base interactions energy: -806.695 where: short stacking energy: -339.925 Base-Backbone interact. energy: -0.861 local terms energy: -355.218941 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -73.651 flat angles P-C4'-P energy: -57.720 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1336.190280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.190280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.590280 (E_RNA) where: Base-Base interactions energy: -791.894 where: short stacking energy: -333.802 Base-Backbone interact. energy: -2.334 local terms energy: -349.362396 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -67.715 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -100.788 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1265.645399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.645399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.045399 (E_RNA) where: Base-Base interactions energy: -740.704 where: short stacking energy: -300.757 Base-Backbone interact. energy: 1.118 local terms energy: -333.459005 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1231.972287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.972287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.572287 (E_RNA) where: Base-Base interactions energy: -719.799 where: short stacking energy: -310.771 Base-Backbone interact. energy: -0.753 local terms energy: -326.020096 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1185.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.562751 (E_RNA) where: Base-Base interactions energy: -687.204 where: short stacking energy: -278.614 Base-Backbone interact. energy: -2.083 local terms energy: -303.275577 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1158.012063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.012063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.012063 (E_RNA) where: Base-Base interactions energy: -668.836 where: short stacking energy: -266.261 Base-Backbone interact. energy: -1.308 local terms energy: -298.868168 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1069.412239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.412239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.012239 (E_RNA) where: Base-Base interactions energy: -622.720 where: short stacking energy: -225.216 Base-Backbone interact. energy: 4.604 local terms energy: -274.896614 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1058.104171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.104171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.704171 (E_RNA) where: Base-Base interactions energy: -608.464 where: short stacking energy: -243.223 Base-Backbone interact. energy: -1.799 local terms energy: -262.440725 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -925.948901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.948901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.748901 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -186.159 Base-Backbone interact. energy: -1.050 local terms energy: -256.016423 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -794.531373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.531373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.331373 (E_RNA) where: Base-Base interactions energy: -452.716 where: short stacking energy: -181.049 Base-Backbone interact. energy: 0.383 local terms energy: -208.998139 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1376.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.026295 (E_RNA) where: Base-Base interactions energy: -819.826 where: short stacking energy: -350.588 Base-Backbone interact. energy: -2.295 local terms energy: -359.905038 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -67.394 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -96.350 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1331.726700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.726700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.326700 (E_RNA) where: Base-Base interactions energy: -770.321 where: short stacking energy: -332.366 Base-Backbone interact. energy: -0.204 local terms energy: -366.802545 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -73.550 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -96.306 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1278.936758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.936758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.136758 (E_RNA) where: Base-Base interactions energy: -765.031 where: short stacking energy: -314.463 Base-Backbone interact. energy: -1.837 local terms energy: -321.268571 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1232.758229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.758229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.558229 (E_RNA) where: Base-Base interactions energy: -723.242 where: short stacking energy: -302.160 Base-Backbone interact. energy: 0.942 local terms energy: -323.257964 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -73.219 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -84.918 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1214.558466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.558466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.758466 (E_RNA) where: Base-Base interactions energy: -695.219 where: short stacking energy: -298.988 Base-Backbone interact. energy: 1.423 local terms energy: -329.962011 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1155.297710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.297710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.697710 (E_RNA) where: Base-Base interactions energy: -667.644 where: short stacking energy: -287.675 Base-Backbone interact. energy: 0.558 local terms energy: -295.610891 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1067.528419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.528419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.528419 (E_RNA) where: Base-Base interactions energy: -639.337 where: short stacking energy: -235.323 Base-Backbone interact. energy: 0.282 local terms energy: -266.473742 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1058.187821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.187821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.987821 (E_RNA) where: Base-Base interactions energy: -573.924 where: short stacking energy: -222.914 Base-Backbone interact. energy: -0.939 local terms energy: -296.124833 where: bonds (distance) C4'-P energy: -62.057 bonds (distance) P-C4' energy: -66.038 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -974.836601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.836601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.636601 (E_RNA) where: Base-Base interactions energy: -549.181 where: short stacking energy: -219.369 Base-Backbone interact. energy: -0.032 local terms energy: -256.422790 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -794.059089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.059089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.059089 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -161.894 Base-Backbone interact. energy: -1.799 local terms energy: -238.838154 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1362.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.565994 (E_RNA) where: Base-Base interactions energy: -798.932 where: short stacking energy: -340.235 Base-Backbone interact. energy: -1.495 local terms energy: -369.138611 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -101.754 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1343.292569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.292569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.292569 (E_RNA) where: Base-Base interactions energy: -798.052 where: short stacking energy: -317.832 Base-Backbone interact. energy: -2.526 local terms energy: -353.713990 where: bonds (distance) C4'-P energy: -62.063 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -101.302 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1269.601996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.601996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.401996 (E_RNA) where: Base-Base interactions energy: -767.127 where: short stacking energy: -316.879 Base-Backbone interact. energy: 0.163 local terms energy: -315.438025 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1254.176715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.176715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.176715 (E_RNA) where: Base-Base interactions energy: -732.114 where: short stacking energy: -293.840 Base-Backbone interact. energy: -1.360 local terms energy: -331.702856 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -55.449 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1201.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.318018 (E_RNA) where: Base-Base interactions energy: -705.350 where: short stacking energy: -295.646 Base-Backbone interact. energy: -1.564 local terms energy: -305.403703 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1116.648950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.648950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.848950 (E_RNA) where: Base-Base interactions energy: -627.677 where: short stacking energy: -253.168 Base-Backbone interact. energy: -1.542 local terms energy: -296.629601 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1105.031514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.031514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.431514 (E_RNA) where: Base-Base interactions energy: -637.289 where: short stacking energy: -263.599 Base-Backbone interact. energy: 2.495 local terms energy: -277.637519 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1032.557343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.557343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.557343 (E_RNA) where: Base-Base interactions energy: -592.480 where: short stacking energy: -227.431 Base-Backbone interact. energy: -3.591 local terms energy: -265.487033 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -971.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.681098 (E_RNA) where: Base-Base interactions energy: -524.316 where: short stacking energy: -194.014 Base-Backbone interact. energy: 1.247 local terms energy: -270.611593 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -791.679920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.679920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.879920 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.359 local terms energy: -236.110485 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -63.844 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1373.997297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.997297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.197297 (E_RNA) where: Base-Base interactions energy: -827.508 where: short stacking energy: -351.149 Base-Backbone interact. energy: -1.109 local terms energy: -354.579677 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -54.086 tors. eta vs tors. theta energy: -102.561 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1337.461465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.461465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.861465 (E_RNA) where: Base-Base interactions energy: -799.803 where: short stacking energy: -337.060 Base-Backbone interact. energy: -2.571 local terms energy: -342.487586 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1260.937210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.937210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.137210 (E_RNA) where: Base-Base interactions energy: -739.273 where: short stacking energy: -310.921 Base-Backbone interact. energy: -0.376 local terms energy: -339.488529 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1261.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.488972 (E_RNA) where: Base-Base interactions energy: -736.964 where: short stacking energy: -314.074 Base-Backbone interact. energy: 1.571 local terms energy: -333.095997 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -87.567 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1228.484199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.484199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.284199 (E_RNA) where: Base-Base interactions energy: -721.663 where: short stacking energy: -300.722 Base-Backbone interact. energy: -0.767 local terms energy: -318.854812 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -83.547 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1123.687879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.687879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.887879 (E_RNA) where: Base-Base interactions energy: -632.871 where: short stacking energy: -258.543 Base-Backbone interact. energy: 0.285 local terms energy: -300.301603 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1089.182895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.182895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.782895 (E_RNA) where: Base-Base interactions energy: -628.290 where: short stacking energy: -255.632 Base-Backbone interact. energy: -0.558 local terms energy: -274.934830 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1008.392697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.392697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.192697 (E_RNA) where: Base-Base interactions energy: -572.550 where: short stacking energy: -224.167 Base-Backbone interact. energy: -0.335 local terms energy: -257.307846 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -953.335081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.335081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.935081 (E_RNA) where: Base-Base interactions energy: -509.251 where: short stacking energy: -195.924 Base-Backbone interact. energy: -0.322 local terms energy: -267.362592 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -799.428039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.428039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.828039 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -182.144 Base-Backbone interact. energy: -1.167 local terms energy: -244.355953 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1379.166514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.166514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.766514 (E_RNA) where: Base-Base interactions energy: -828.526 where: short stacking energy: -333.254 Base-Backbone interact. energy: -2.535 local terms energy: -353.704856 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -66.251 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1310.750569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.750569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.150569 (E_RNA) where: Base-Base interactions energy: -767.947 where: short stacking energy: -348.064 Base-Backbone interact. energy: 0.213 local terms energy: -350.416966 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -97.555 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1299.881723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.881723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.081723 (E_RNA) where: Base-Base interactions energy: -766.796 where: short stacking energy: -324.610 Base-Backbone interact. energy: 1.502 local terms energy: -343.787669 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -91.153 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1245.240361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.240361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.640361 (E_RNA) where: Base-Base interactions energy: -748.585 where: short stacking energy: -308.563 Base-Backbone interact. energy: -0.950 local terms energy: -312.105559 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1225.294770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.294770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.894770 (E_RNA) where: Base-Base interactions energy: -703.682 where: short stacking energy: -283.785 Base-Backbone interact. energy: -2.163 local terms energy: -325.050185 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -87.937 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1142.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.398833 (E_RNA) where: Base-Base interactions energy: -651.540 where: short stacking energy: -278.988 Base-Backbone interact. energy: -0.261 local terms energy: -299.597823 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -80.478 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1082.280824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.280824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.680824 (E_RNA) where: Base-Base interactions energy: -609.964 where: short stacking energy: -250.081 Base-Backbone interact. energy: -1.871 local terms energy: -277.845778 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1004.547734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.547734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.947734 (E_RNA) where: Base-Base interactions energy: -573.747 where: short stacking energy: -216.386 Base-Backbone interact. energy: -3.314 local terms energy: -252.887302 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -973.276593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.276593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.676593 (E_RNA) where: Base-Base interactions energy: -542.217 where: short stacking energy: -229.709 Base-Backbone interact. energy: -1.189 local terms energy: -255.270617 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -800.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.797375 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -189.848 Base-Backbone interact. energy: -0.609 local terms energy: -254.215056 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1387.695805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.695805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.295805 (E_RNA) where: Base-Base interactions energy: -826.839 where: short stacking energy: -343.450 Base-Backbone interact. energy: -4.465 local terms energy: -361.992267 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -77.795 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -103.237 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1327.219681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.219681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.819681 (E_RNA) where: Base-Base interactions energy: -767.314 where: short stacking energy: -329.557 Base-Backbone interact. energy: -2.361 local terms energy: -363.144023 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1308.814118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.814118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.214118 (E_RNA) where: Base-Base interactions energy: -777.731 where: short stacking energy: -316.437 Base-Backbone interact. energy: 1.586 local terms energy: -340.068447 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -93.609 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1251.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.797456 (E_RNA) where: Base-Base interactions energy: -719.481 where: short stacking energy: -312.669 Base-Backbone interact. energy: -1.978 local terms energy: -343.338114 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1194.976163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.976163 (E_RNA) where: Base-Base interactions energy: -703.682 where: short stacking energy: -308.145 Base-Backbone interact. energy: 0.152 local terms energy: -302.446606 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -84.741 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1125.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.427044 (E_RNA) where: Base-Base interactions energy: -635.901 where: short stacking energy: -261.100 Base-Backbone interact. energy: -0.893 local terms energy: -301.632059 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1107.659825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.659825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.859825 (E_RNA) where: Base-Base interactions energy: -619.730 where: short stacking energy: -249.204 Base-Backbone interact. energy: -2.161 local terms energy: -294.968098 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -74.744 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1011.284225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.284225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.284225 (E_RNA) where: Base-Base interactions energy: -576.553 where: short stacking energy: -224.981 Base-Backbone interact. energy: 0.691 local terms energy: -264.422268 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -962.887826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.887826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.087826 (E_RNA) where: Base-Base interactions energy: -540.266 where: short stacking energy: -232.165 Base-Backbone interact. energy: 7.522 local terms energy: -257.343389 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -794.777354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.777354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.777354 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -189.538 Base-Backbone interact. energy: -0.498 local terms energy: -219.307465 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1382.610945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.610945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.010945 (E_RNA) where: Base-Base interactions energy: -834.631 where: short stacking energy: -355.261 Base-Backbone interact. energy: -3.224 local terms energy: -352.155178 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1338.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.500684 (E_RNA) where: Base-Base interactions energy: -782.546 where: short stacking energy: -344.084 Base-Backbone interact. energy: 1.606 local terms energy: -363.560366 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -101.563 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1311.488002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.488002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.288002 (E_RNA) where: Base-Base interactions energy: -775.960 where: short stacking energy: -325.328 Base-Backbone interact. energy: -1.405 local terms energy: -346.922399 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -69.682 flat angles C4'-P-C4' energy: -66.635 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1223.523562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.523562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.523562 (E_RNA) where: Base-Base interactions energy: -724.898 where: short stacking energy: -297.967 Base-Backbone interact. energy: 5.001 local terms energy: -314.626296 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1181.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.950850 (E_RNA) where: Base-Base interactions energy: -667.334 where: short stacking energy: -283.243 Base-Backbone interact. energy: -0.846 local terms energy: -320.771141 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -84.732 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1125.426964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.426964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.626964 (E_RNA) where: Base-Base interactions energy: -624.086 where: short stacking energy: -242.838 Base-Backbone interact. energy: 2.095 local terms energy: -312.636000 where: bonds (distance) C4'-P energy: -74.438 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -73.691 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1104.313854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.313854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.313854 (E_RNA) where: Base-Base interactions energy: -631.997 where: short stacking energy: -250.407 Base-Backbone interact. energy: 4.441 local terms energy: -287.757875 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -66.976 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1033.936540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.936540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.536540 (E_RNA) where: Base-Base interactions energy: -581.541 where: short stacking energy: -235.499 Base-Backbone interact. energy: 2.384 local terms energy: -278.379333 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -982.446350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.446350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.246350 (E_RNA) where: Base-Base interactions energy: -525.148 where: short stacking energy: -218.207 Base-Backbone interact. energy: 4.358 local terms energy: -292.456622 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -799.849849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.849849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.449849 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -178.637 Base-Backbone interact. energy: 0.469 local terms energy: -220.056637 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1377.918062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.918062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.518062 (E_RNA) where: Base-Base interactions energy: -818.428 where: short stacking energy: -350.458 Base-Backbone interact. energy: -1.085 local terms energy: -364.004869 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -102.900 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1313.514152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.514152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.114152 (E_RNA) where: Base-Base interactions energy: -774.865 where: short stacking energy: -305.877 Base-Backbone interact. energy: -1.674 local terms energy: -342.574810 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1304.539057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.539057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.939057 (E_RNA) where: Base-Base interactions energy: -770.071 where: short stacking energy: -309.186 Base-Backbone interact. energy: -2.606 local terms energy: -339.261497 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -95.631 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1218.185722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.185722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.785722 (E_RNA) where: Base-Base interactions energy: -719.886 where: short stacking energy: -287.456 Base-Backbone interact. energy: -1.065 local terms energy: -302.834582 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -86.321 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1181.139656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.139656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.339656 (E_RNA) where: Base-Base interactions energy: -687.806 where: short stacking energy: -290.064 Base-Backbone interact. energy: -1.015 local terms energy: -310.518599 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1132.684210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.684210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.084210 (E_RNA) where: Base-Base interactions energy: -640.149 where: short stacking energy: -269.373 Base-Backbone interact. energy: -0.885 local terms energy: -299.050015 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -71.923 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1100.580900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.580900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.980900 (E_RNA) where: Base-Base interactions energy: -628.804 where: short stacking energy: -253.474 Base-Backbone interact. energy: -2.512 local terms energy: -276.664709 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1073.240216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.240216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.240216 (E_RNA) where: Base-Base interactions energy: -614.487 where: short stacking energy: -259.003 Base-Backbone interact. energy: 0.522 local terms energy: -270.275450 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -963.147301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.147301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.747301 (E_RNA) where: Base-Base interactions energy: -540.052 where: short stacking energy: -201.389 Base-Backbone interact. energy: -2.933 local terms energy: -252.762026 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -819.394688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.394688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.794688 (E_RNA) where: Base-Base interactions energy: -466.502 where: short stacking energy: -181.390 Base-Backbone interact. energy: -0.305 local terms energy: -222.988331 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1330.450810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.450810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.850810 (E_RNA) where: Base-Base interactions energy: -779.247 where: short stacking energy: -317.516 Base-Backbone interact. energy: 2.243 local terms energy: -360.846602 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -77.872 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -94.238 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1342.558344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.558344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.958344 (E_RNA) where: Base-Base interactions energy: -798.899 where: short stacking energy: -333.605 Base-Backbone interact. energy: -0.700 local terms energy: -350.359658 where: bonds (distance) C4'-P energy: -74.530 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -94.200 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1306.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.265710 (E_RNA) where: Base-Base interactions energy: -788.964 where: short stacking energy: -315.770 Base-Backbone interact. energy: 1.044 local terms energy: -326.345436 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -94.376 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1214.345846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.345846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.545846 (E_RNA) where: Base-Base interactions energy: -709.983 where: short stacking energy: -299.496 Base-Backbone interact. energy: 1.659 local terms energy: -315.221947 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -86.213 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1144.366027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.366027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.766027 (E_RNA) where: Base-Base interactions energy: -661.327 where: short stacking energy: -280.046 Base-Backbone interact. energy: -2.278 local terms energy: -288.161190 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1142.801886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.801886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.201886 (E_RNA) where: Base-Base interactions energy: -657.157 where: short stacking energy: -264.917 Base-Backbone interact. energy: -1.811 local terms energy: -300.233698 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1114.252920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.252920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.252920 (E_RNA) where: Base-Base interactions energy: -636.045 where: short stacking energy: -271.016 Base-Backbone interact. energy: 0.026 local terms energy: -289.234628 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -71.321 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1081.098755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.098755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.298755 (E_RNA) where: Base-Base interactions energy: -597.948 where: short stacking energy: -242.485 Base-Backbone interact. energy: -1.585 local terms energy: -290.765827 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1015.562664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.562664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.562664 (E_RNA) where: Base-Base interactions energy: -581.881 where: short stacking energy: -212.853 Base-Backbone interact. energy: -3.105 local terms energy: -268.576452 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -799.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.989340 (E_RNA) where: Base-Base interactions energy: -455.790 where: short stacking energy: -188.270 Base-Backbone interact. energy: -1.730 local terms energy: -210.469733 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1359.309585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.309585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.709585 (E_RNA) where: Base-Base interactions energy: -815.939 where: short stacking energy: -319.812 Base-Backbone interact. energy: 1.915 local terms energy: -352.685638 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -77.787 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -95.057 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1333.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.814562 (E_RNA) where: Base-Base interactions energy: -790.245 where: short stacking energy: -306.985 Base-Backbone interact. energy: -2.641 local terms energy: -347.928335 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1293.713345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.713345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.913345 (E_RNA) where: Base-Base interactions energy: -749.983 where: short stacking energy: -313.279 Base-Backbone interact. energy: -1.091 local terms energy: -351.838579 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -47.487 tors. eta vs tors. theta energy: -94.530 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1227.453257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.453257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.853257 (E_RNA) where: Base-Base interactions energy: -720.857 where: short stacking energy: -296.140 Base-Backbone interact. energy: 0.055 local terms energy: -314.051345 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -74.705 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1144.498079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.498079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.698079 (E_RNA) where: Base-Base interactions energy: -657.508 where: short stacking energy: -281.719 Base-Backbone interact. energy: 0.199 local terms energy: -296.388172 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1143.875830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.675830 (E_RNA) where: Base-Base interactions energy: -647.356 where: short stacking energy: -267.492 Base-Backbone interact. energy: -2.321 local terms energy: -306.998188 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1126.419739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.419739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.219739 (E_RNA) where: Base-Base interactions energy: -648.629 where: short stacking energy: -274.087 Base-Backbone interact. energy: 0.841 local terms energy: -291.432034 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1077.066883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.066883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.266883 (E_RNA) where: Base-Base interactions energy: -611.420 where: short stacking energy: -237.347 Base-Backbone interact. energy: -1.054 local terms energy: -273.792053 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -977.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.117720 (E_RNA) where: Base-Base interactions energy: -571.059 where: short stacking energy: -214.577 Base-Backbone interact. energy: -0.239 local terms energy: -231.819569 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -801.496269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.496269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.696269 (E_RNA) where: Base-Base interactions energy: -451.507 where: short stacking energy: -192.662 Base-Backbone interact. energy: 0.546 local terms energy: -213.734976 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1365.349008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.349008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.749008 (E_RNA) where: Base-Base interactions energy: -814.796 where: short stacking energy: -342.491 Base-Backbone interact. energy: -2.423 local terms energy: -355.529979 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -99.568 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1334.547261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.547261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.947261 (E_RNA) where: Base-Base interactions energy: -788.037 where: short stacking energy: -299.164 Base-Backbone interact. energy: -2.192 local terms energy: -351.718789 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1300.366297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.366297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.566297 (E_RNA) where: Base-Base interactions energy: -770.575 where: short stacking energy: -336.057 Base-Backbone interact. energy: -1.939 local terms energy: -337.051432 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -99.167 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1235.447670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.447670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.847670 (E_RNA) where: Base-Base interactions energy: -728.997 where: short stacking energy: -290.572 Base-Backbone interact. energy: -1.504 local terms energy: -312.347050 where: bonds (distance) C4'-P energy: -65.429 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1162.798305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.798305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.998305 (E_RNA) where: Base-Base interactions energy: -665.545 where: short stacking energy: -272.075 Base-Backbone interact. energy: 1.504 local terms energy: -307.957873 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -75.440 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1160.847029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.847029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.647029 (E_RNA) where: Base-Base interactions energy: -680.390 where: short stacking energy: -268.716 Base-Backbone interact. energy: -2.835 local terms energy: -290.421977 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1102.620288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.620288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.820288 (E_RNA) where: Base-Base interactions energy: -624.294 where: short stacking energy: -260.252 Base-Backbone interact. energy: -1.339 local terms energy: -286.187600 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1064.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.470438 (E_RNA) where: Base-Base interactions energy: -599.633 where: short stacking energy: -235.713 Base-Backbone interact. energy: -0.885 local terms energy: -269.952628 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1011.307877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.307877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.907877 (E_RNA) where: Base-Base interactions energy: -582.792 where: short stacking energy: -207.101 Base-Backbone interact. energy: -2.825 local terms energy: -249.290948 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -826.181175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.181175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.181175 (E_RNA) where: Base-Base interactions energy: -452.916 where: short stacking energy: -197.148 Base-Backbone interact. energy: -1.442 local terms energy: -236.823276 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1348.763182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.763182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.163182 (E_RNA) where: Base-Base interactions energy: -773.391 where: short stacking energy: -331.289 Base-Backbone interact. energy: -1.083 local terms energy: -381.689607 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -72.545 flat angles C4'-P-C4' energy: -82.202 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -93.721 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1359.307541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.307541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.907541 (E_RNA) where: Base-Base interactions energy: -804.471 where: short stacking energy: -332.120 Base-Backbone interact. energy: 0.408 local terms energy: -360.844396 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -100.527 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1296.224026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.224026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.424026 (E_RNA) where: Base-Base interactions energy: -764.698 where: short stacking energy: -331.360 Base-Backbone interact. energy: -1.402 local terms energy: -339.324358 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1217.085948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.085948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.285948 (E_RNA) where: Base-Base interactions energy: -699.740 where: short stacking energy: -314.225 Base-Backbone interact. energy: -1.155 local terms energy: -325.391282 where: bonds (distance) C4'-P energy: -66.241 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -87.292 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1208.984655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.984655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.384655 (E_RNA) where: Base-Base interactions energy: -684.632 where: short stacking energy: -283.096 Base-Backbone interact. energy: -0.609 local terms energy: -331.143120 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1161.078560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.078560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.478560 (E_RNA) where: Base-Base interactions energy: -678.138 where: short stacking energy: -279.104 Base-Backbone interact. energy: 1.203 local terms energy: -300.543768 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -66.989 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1062.269969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.269969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.269969 (E_RNA) where: Base-Base interactions energy: -572.459 where: short stacking energy: -225.283 Base-Backbone interact. energy: 0.677 local terms energy: -301.488706 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1083.161015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.161015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.561015 (E_RNA) where: Base-Base interactions energy: -606.199 where: short stacking energy: -241.406 Base-Backbone interact. energy: 0.170 local terms energy: -284.532662 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1005.261268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.261268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.861268 (E_RNA) where: Base-Base interactions energy: -611.787 where: short stacking energy: -229.876 Base-Backbone interact. energy: 2.752 local terms energy: -228.826515 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -819.636095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.636095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.036095 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -169.861 Base-Backbone interact. energy: 0.129 local terms energy: -241.716298 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -68.790 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1357.806978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.806978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.006978 (E_RNA) where: Base-Base interactions energy: -784.040 where: short stacking energy: -315.559 Base-Backbone interact. energy: -2.554 local terms energy: -380.412510 where: bonds (distance) C4'-P energy: -77.343 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -97.580 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1328.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.606003 (E_RNA) where: Base-Base interactions energy: -788.627 where: short stacking energy: -319.680 Base-Backbone interact. energy: -1.283 local terms energy: -343.696008 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -96.947 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1291.513378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.513378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.113378 (E_RNA) where: Base-Base interactions energy: -750.566 where: short stacking energy: -327.689 Base-Backbone interact. energy: -0.826 local terms energy: -345.721657 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -73.057 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -87.783 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1233.113792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.113792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.513792 (E_RNA) where: Base-Base interactions energy: -716.649 where: short stacking energy: -304.801 Base-Backbone interact. energy: -0.301 local terms energy: -323.563121 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -71.877 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -89.221 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1225.132376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.132376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.532376 (E_RNA) where: Base-Base interactions energy: -696.820 where: short stacking energy: -305.762 Base-Backbone interact. energy: -2.379 local terms energy: -333.333554 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -91.114 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1110.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.424890 (E_RNA) where: Base-Base interactions energy: -643.943 where: short stacking energy: -247.004 Base-Backbone interact. energy: 0.247 local terms energy: -281.729352 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1094.733759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.733759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.733759 (E_RNA) where: Base-Base interactions energy: -611.872 where: short stacking energy: -248.842 Base-Backbone interact. energy: -0.267 local terms energy: -293.595212 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1068.740455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.740455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.140455 (E_RNA) where: Base-Base interactions energy: -600.329 where: short stacking energy: -233.407 Base-Backbone interact. energy: -0.960 local terms energy: -274.851516 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -955.851792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.851792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.251792 (E_RNA) where: Base-Base interactions energy: -534.750 where: short stacking energy: -211.930 Base-Backbone interact. energy: -0.127 local terms energy: -255.374267 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -71.370 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -870.066475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.066475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.066475 (E_RNA) where: Base-Base interactions energy: -478.173 where: short stacking energy: -187.072 Base-Backbone interact. energy: 0.108 local terms energy: -239.000922 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1341.054001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.054001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.454001 (E_RNA) where: Base-Base interactions energy: -792.574 where: short stacking energy: -321.881 Base-Backbone interact. energy: -3.346 local terms energy: -352.533921 where: bonds (distance) C4'-P energy: -68.840 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -93.032 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1307.601316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.601316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.201316 (E_RNA) where: Base-Base interactions energy: -772.749 where: short stacking energy: -329.252 Base-Backbone interact. energy: -2.446 local terms energy: -338.006656 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -52.105 tors. eta vs tors. theta energy: -91.126 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1286.696942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.096942 (E_RNA) where: Base-Base interactions energy: -764.495 where: short stacking energy: -326.095 Base-Backbone interact. energy: -1.349 local terms energy: -328.252404 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -97.056 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1234.033590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.033590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.433590 (E_RNA) where: Base-Base interactions energy: -701.742 where: short stacking energy: -297.627 Base-Backbone interact. energy: 0.224 local terms energy: -339.915852 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1248.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.981939 (E_RNA) where: Base-Base interactions energy: -709.966 where: short stacking energy: -297.821 Base-Backbone interact. energy: -0.180 local terms energy: -345.836120 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1120.117322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.117322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.917322 (E_RNA) where: Base-Base interactions energy: -635.834 where: short stacking energy: -267.136 Base-Backbone interact. energy: -0.373 local terms energy: -296.709674 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1087.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.113695 (E_RNA) where: Base-Base interactions energy: -617.050 where: short stacking energy: -240.424 Base-Backbone interact. energy: -0.150 local terms energy: -277.913516 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -67.842 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1090.027349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.027349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.627349 (E_RNA) where: Base-Base interactions energy: -619.623 where: short stacking energy: -249.016 Base-Backbone interact. energy: -1.348 local terms energy: -283.655714 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -949.137674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.137674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.137674 (E_RNA) where: Base-Base interactions energy: -536.623 where: short stacking energy: -196.717 Base-Backbone interact. energy: 0.305 local terms energy: -241.819576 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -917.291036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.291036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.491036 (E_RNA) where: Base-Base interactions energy: -517.389 where: short stacking energy: -197.022 Base-Backbone interact. energy: -2.046 local terms energy: -225.056038 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1381.915459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.915459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.315459 (E_RNA) where: Base-Base interactions energy: -810.651 where: short stacking energy: -328.775 Base-Backbone interact. energy: -2.330 local terms energy: -376.334982 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -71.159 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -60.882 tors. eta vs tors. theta energy: -96.977 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1300.512621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.512621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.112621 (E_RNA) where: Base-Base interactions energy: -756.204 where: short stacking energy: -320.903 Base-Backbone interact. energy: -2.580 local terms energy: -347.328040 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -88.865 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1237.803816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.803816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.003816 (E_RNA) where: Base-Base interactions energy: -722.977 where: short stacking energy: -301.598 Base-Backbone interact. energy: -1.099 local terms energy: -322.928523 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1281.050915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.050915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.250915 (E_RNA) where: Base-Base interactions energy: -742.556 where: short stacking energy: -310.576 Base-Backbone interact. energy: -0.784 local terms energy: -346.910741 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -90.142 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1193.898569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.898569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.898569 (E_RNA) where: Base-Base interactions energy: -685.666 where: short stacking energy: -287.610 Base-Backbone interact. energy: -0.397 local terms energy: -318.835430 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -82.484 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1115.457050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.457050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.857050 (E_RNA) where: Base-Base interactions energy: -653.680 where: short stacking energy: -237.931 Base-Backbone interact. energy: 0.154 local terms energy: -278.331655 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1084.470048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.470048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.870048 (E_RNA) where: Base-Base interactions energy: -603.982 where: short stacking energy: -244.457 Base-Backbone interact. energy: -2.147 local terms energy: -285.741021 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1068.521133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.521133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.721133 (E_RNA) where: Base-Base interactions energy: -602.750 where: short stacking energy: -252.779 Base-Backbone interact. energy: -1.710 local terms energy: -273.260673 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -967.638740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.638740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.038740 (E_RNA) where: Base-Base interactions energy: -543.405 where: short stacking energy: -211.626 Base-Backbone interact. energy: -0.798 local terms energy: -248.835884 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -959.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.138586 (E_RNA) where: Base-Base interactions energy: -543.671 where: short stacking energy: -210.098 Base-Backbone interact. energy: 3.709 local terms energy: -254.175879 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1364.666958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.666958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.266958 (E_RNA) where: Base-Base interactions energy: -800.350 where: short stacking energy: -327.009 Base-Backbone interact. energy: -2.141 local terms energy: -367.775744 where: bonds (distance) C4'-P energy: -69.890 bonds (distance) P-C4' energy: -75.370 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -91.192 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1296.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.193150 (E_RNA) where: Base-Base interactions energy: -751.159 where: short stacking energy: -316.302 Base-Backbone interact. energy: -1.396 local terms energy: -351.638261 where: bonds (distance) C4'-P energy: -64.481 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1229.085546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.085546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.485546 (E_RNA) where: Base-Base interactions energy: -714.618 where: short stacking energy: -283.112 Base-Backbone interact. energy: -0.934 local terms energy: -320.934085 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1261.623148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.623148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.223148 (E_RNA) where: Base-Base interactions energy: -743.273 where: short stacking energy: -309.763 Base-Backbone interact. energy: 0.506 local terms energy: -324.455906 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -89.004 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1219.122885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.122885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.322885 (E_RNA) where: Base-Base interactions energy: -694.405 where: short stacking energy: -298.223 Base-Backbone interact. energy: -1.591 local terms energy: -332.326918 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -73.734 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1128.331243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.331243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.531243 (E_RNA) where: Base-Base interactions energy: -660.122 where: short stacking energy: -270.116 Base-Backbone interact. energy: 1.415 local terms energy: -287.823626 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1085.997121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.997121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.997121 (E_RNA) where: Base-Base interactions energy: -607.785 where: short stacking energy: -257.653 Base-Backbone interact. energy: -1.776 local terms energy: -287.436507 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1108.508802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.508802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.708802 (E_RNA) where: Base-Base interactions energy: -646.758 where: short stacking energy: -245.516 Base-Backbone interact. energy: -2.674 local terms energy: -268.275999 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -980.357606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.357606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.957606 (E_RNA) where: Base-Base interactions energy: -543.790 where: short stacking energy: -223.022 Base-Backbone interact. energy: -2.107 local terms energy: -258.060795 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -936.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.582663 (E_RNA) where: Base-Base interactions energy: -508.077 where: short stacking energy: -196.483 Base-Backbone interact. energy: -1.390 local terms energy: -261.115344 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1363.953775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.953775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.153775 (E_RNA) where: Base-Base interactions energy: -809.534 where: short stacking energy: -335.513 Base-Backbone interact. energy: -1.616 local terms energy: -362.003100 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -71.694 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -97.024 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1311.244224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.244224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.444224 (E_RNA) where: Base-Base interactions energy: -765.628 where: short stacking energy: -325.317 Base-Backbone interact. energy: -1.357 local terms energy: -353.458949 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -70.341 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -87.583 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1279.865713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.865713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.465713 (E_RNA) where: Base-Base interactions energy: -757.240 where: short stacking energy: -308.139 Base-Backbone interact. energy: -1.614 local terms energy: -326.611882 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1219.168663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.168663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.768663 (E_RNA) where: Base-Base interactions energy: -691.083 where: short stacking energy: -292.740 Base-Backbone interact. energy: -2.310 local terms energy: -331.376153 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1196.746241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.746241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.146241 (E_RNA) where: Base-Base interactions energy: -684.005 where: short stacking energy: -294.390 Base-Backbone interact. energy: -0.066 local terms energy: -320.075197 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -86.423 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1093.553937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.553937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.953937 (E_RNA) where: Base-Base interactions energy: -593.755 where: short stacking energy: -245.394 Base-Backbone interact. energy: -2.120 local terms energy: -314.079682 where: bonds (distance) C4'-P energy: -72.215 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1082.128547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.128547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.128547 (E_RNA) where: Base-Base interactions energy: -593.318 where: short stacking energy: -246.118 Base-Backbone interact. energy: -0.987 local terms energy: -298.824086 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -65.731 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1075.711842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.711842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.311842 (E_RNA) where: Base-Base interactions energy: -610.492 where: short stacking energy: -262.213 Base-Backbone interact. energy: 2.154 local terms energy: -272.974027 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -972.661032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.661032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.661032 (E_RNA) where: Base-Base interactions energy: -555.964 where: short stacking energy: -210.745 Base-Backbone interact. energy: 0.589 local terms energy: -246.286246 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -937.275837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.275837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.875837 (E_RNA) where: Base-Base interactions energy: -528.571 where: short stacking energy: -215.867 Base-Backbone interact. energy: -2.468 local terms energy: -229.836805 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1343.066751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.066751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.466751 (E_RNA) where: Base-Base interactions energy: -783.868 where: short stacking energy: -326.212 Base-Backbone interact. energy: -3.253 local terms energy: -363.345008 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -100.703 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1316.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.573207 (E_RNA) where: Base-Base interactions energy: -772.355 where: short stacking energy: -320.236 Base-Backbone interact. energy: -2.473 local terms energy: -347.744916 where: bonds (distance) C4'-P energy: -68.228 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -86.799 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1269.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.938928 (E_RNA) where: Base-Base interactions energy: -734.760 where: short stacking energy: -299.389 Base-Backbone interact. energy: -0.927 local terms energy: -343.251702 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1274.194893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.194893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.594893 (E_RNA) where: Base-Base interactions energy: -754.871 where: short stacking energy: -309.359 Base-Backbone interact. energy: -0.978 local terms energy: -325.745874 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -93.467 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1215.730525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.730525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.730525 (E_RNA) where: Base-Base interactions energy: -712.365 where: short stacking energy: -307.532 Base-Backbone interact. energy: -0.382 local terms energy: -313.983988 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -80.117 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1133.846342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.846342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.446342 (E_RNA) where: Base-Base interactions energy: -662.556 where: short stacking energy: -277.374 Base-Backbone interact. energy: -0.294 local terms energy: -276.596393 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1105.996087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.996087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.596087 (E_RNA) where: Base-Base interactions energy: -636.826 where: short stacking energy: -252.090 Base-Backbone interact. energy: 0.195 local terms energy: -283.964799 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1080.023568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.023568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.423568 (E_RNA) where: Base-Base interactions energy: -605.857 where: short stacking energy: -243.711 Base-Backbone interact. energy: -0.797 local terms energy: -280.769481 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -992.540246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.540246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.340246 (E_RNA) where: Base-Base interactions energy: -561.448 where: short stacking energy: -201.699 Base-Backbone interact. energy: 0.494 local terms energy: -262.386290 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -937.635783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.635783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.035783 (E_RNA) where: Base-Base interactions energy: -506.561 where: short stacking energy: -184.909 Base-Backbone interact. energy: -1.159 local terms energy: -237.315991 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1353.689004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.689004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.289004 (E_RNA) where: Base-Base interactions energy: -794.010 where: short stacking energy: -326.562 Base-Backbone interact. energy: -1.896 local terms energy: -363.382930 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -91.501 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1337.017856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.017856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.617856 (E_RNA) where: Base-Base interactions energy: -790.622 where: short stacking energy: -337.152 Base-Backbone interact. energy: -0.235 local terms energy: -351.761161 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -96.274 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1283.786801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.786801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.986801 (E_RNA) where: Base-Base interactions energy: -763.001 where: short stacking energy: -307.327 Base-Backbone interact. energy: -1.180 local terms energy: -328.805522 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1245.283496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.283496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.283496 (E_RNA) where: Base-Base interactions energy: -724.228 where: short stacking energy: -299.431 Base-Backbone interact. energy: -2.678 local terms energy: -329.377733 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -71.806 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1197.369685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.369685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.169685 (E_RNA) where: Base-Base interactions energy: -677.611 where: short stacking energy: -279.446 Base-Backbone interact. energy: -0.238 local terms energy: -332.320455 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1141.016372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.616372 (E_RNA) where: Base-Base interactions energy: -666.624 where: short stacking energy: -285.075 Base-Backbone interact. energy: -1.921 local terms energy: -278.071730 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -65.523 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1088.719528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.719528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.319528 (E_RNA) where: Base-Base interactions energy: -598.727 where: short stacking energy: -239.356 Base-Backbone interact. energy: -0.810 local terms energy: -294.782092 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: -194.400 (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: 210 Temperature: 1.250000 Total energy: -1085.897350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.897350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.097350 (E_RNA) where: Base-Base interactions energy: -608.932 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.888 local terms energy: -294.277680 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -976.528293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.528293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.528293 (E_RNA) where: Base-Base interactions energy: -535.978 where: short stacking energy: -208.949 Base-Backbone interact. energy: 0.711 local terms energy: -270.261614 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -976.058755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.058755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.658755 (E_RNA) where: Base-Base interactions energy: -524.214 where: short stacking energy: -199.790 Base-Backbone interact. energy: -1.389 local terms energy: -256.055803 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1353.807855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.807855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.007855 (E_RNA) where: Base-Base interactions energy: -795.299 where: short stacking energy: -324.070 Base-Backbone interact. energy: -2.516 local terms energy: -365.192548 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -58.217 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1301.115962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.115962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.715962 (E_RNA) where: Base-Base interactions energy: -751.139 where: short stacking energy: -326.877 Base-Backbone interact. energy: 0.461 local terms energy: -356.038181 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -66.014 flat angles C4'-P-C4' energy: -78.174 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -92.535 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1312.171940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.171940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.971940 (E_RNA) where: Base-Base interactions energy: -781.949 where: short stacking energy: -311.169 Base-Backbone interact. energy: -3.877 local terms energy: -339.145496 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -85.690 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1174.889492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.889492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.289492 (E_RNA) where: Base-Base interactions energy: -662.282 where: short stacking energy: -277.119 Base-Backbone interact. energy: 1.936 local terms energy: -321.943652 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -74.839 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1205.123641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.123641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.323641 (E_RNA) where: Base-Base interactions energy: -686.860 where: short stacking energy: -282.570 Base-Backbone interact. energy: -0.951 local terms energy: -326.512490 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -86.730 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1140.152213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.152213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.352213 (E_RNA) where: Base-Base interactions energy: -632.045 where: short stacking energy: -247.291 Base-Backbone interact. energy: -0.270 local terms energy: -317.037356 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1125.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.108720 (E_RNA) where: Base-Base interactions energy: -635.386 where: short stacking energy: -252.248 Base-Backbone interact. energy: -1.544 local terms energy: -299.178758 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1075.386982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.386982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.786982 (E_RNA) where: Base-Base interactions energy: -624.855 where: short stacking energy: -253.524 Base-Backbone interact. energy: 1.935 local terms energy: -268.866998 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -68.384 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -986.077729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.077729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.077729 (E_RNA) where: Base-Base interactions energy: -532.345 where: short stacking energy: -213.448 Base-Backbone interact. energy: -2.146 local terms energy: -271.586431 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -970.389840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.389840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.189840 (E_RNA) where: Base-Base interactions energy: -548.339 where: short stacking energy: -197.327 Base-Backbone interact. energy: 1.107 local terms energy: -235.958395 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1342.397465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.397465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.797465 (E_RNA) where: Base-Base interactions energy: -798.642 where: short stacking energy: -310.071 Base-Backbone interact. energy: -0.773 local terms energy: -350.381702 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -76.549 flat angles C4'-P-C4' energy: -73.514 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -91.726 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1318.047761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.047761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.647761 (E_RNA) where: Base-Base interactions energy: -776.613 where: short stacking energy: -316.851 Base-Backbone interact. energy: -1.680 local terms energy: -345.354215 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -89.921 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1295.900690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.900690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.300690 (E_RNA) where: Base-Base interactions energy: -749.864 where: short stacking energy: -303.571 Base-Backbone interact. energy: 3.435 local terms energy: -356.871231 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -83.703 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -87.519 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1219.883315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.883315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.683315 (E_RNA) where: Base-Base interactions energy: -708.218 where: short stacking energy: -287.313 Base-Backbone interact. energy: -5.011 local terms energy: -319.454488 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1210.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.903526 (E_RNA) where: Base-Base interactions energy: -687.538 where: short stacking energy: -310.269 Base-Backbone interact. energy: 0.200 local terms energy: -330.565585 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1176.446752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.646752 (E_RNA) where: Base-Base interactions energy: -665.549 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.414 local terms energy: -319.683618 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1095.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.383157 (E_RNA) where: Base-Base interactions energy: -627.447 where: short stacking energy: -254.181 Base-Backbone interact. energy: -0.528 local terms energy: -285.408480 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1052.369364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.369364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.569364 (E_RNA) where: Base-Base interactions energy: -604.169 where: short stacking energy: -236.569 Base-Backbone interact. energy: 0.806 local terms energy: -258.206814 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -944.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.598169 (E_RNA) where: Base-Base interactions energy: -521.519 where: short stacking energy: -208.917 Base-Backbone interact. energy: -1.483 local terms energy: -248.596075 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -997.467225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.467225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.667225 (E_RNA) where: Base-Base interactions energy: -564.363 where: short stacking energy: -216.694 Base-Backbone interact. energy: -3.123 local terms energy: -239.181197 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1349.528872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.528872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.728872 (E_RNA) where: Base-Base interactions energy: -802.359 where: short stacking energy: -312.648 Base-Backbone interact. energy: -3.165 local terms energy: -353.204325 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -72.723 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -94.362 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1335.390396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.390396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.790396 (E_RNA) where: Base-Base interactions energy: -790.536 where: short stacking energy: -317.493 Base-Backbone interact. energy: -0.977 local terms energy: -351.277573 where: bonds (distance) C4'-P energy: -71.320 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1281.569891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.569891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.969891 (E_RNA) where: Base-Base interactions energy: -764.464 where: short stacking energy: -306.116 Base-Backbone interact. energy: -0.871 local terms energy: -323.634169 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1247.753744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.753744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.953744 (E_RNA) where: Base-Base interactions energy: -713.632 where: short stacking energy: -308.211 Base-Backbone interact. energy: -0.893 local terms energy: -342.429234 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -91.167 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1168.824384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.824384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.624384 (E_RNA) where: Base-Base interactions energy: -701.547 where: short stacking energy: -283.265 Base-Backbone interact. energy: -2.292 local terms energy: -277.785713 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1202.726010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.726010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.326010 (E_RNA) where: Base-Base interactions energy: -691.745 where: short stacking energy: -270.719 Base-Backbone interact. energy: -1.490 local terms energy: -315.090117 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1090.504563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.504563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.304563 (E_RNA) where: Base-Base interactions energy: -609.860 where: short stacking energy: -232.985 Base-Backbone interact. energy: -0.501 local terms energy: -292.944159 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -68.929 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1063.980823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.980823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.980823 (E_RNA) where: Base-Base interactions energy: -593.891 where: short stacking energy: -244.480 Base-Backbone interact. energy: -2.157 local terms energy: -278.933047 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -969.396826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.396826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.596826 (E_RNA) where: Base-Base interactions energy: -547.136 where: short stacking energy: -198.483 Base-Backbone interact. energy: 2.676 local terms energy: -243.136618 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -979.373985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.373985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.973985 (E_RNA) where: Base-Base interactions energy: -536.918 where: short stacking energy: -196.151 Base-Backbone interact. energy: -1.688 local terms energy: -255.367788 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1354.059477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.059477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.459477 (E_RNA) where: Base-Base interactions energy: -810.677 where: short stacking energy: -325.280 Base-Backbone interact. energy: -0.515 local terms energy: -350.266636 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -79.006 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1336.389553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.389553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.189553 (E_RNA) where: Base-Base interactions energy: -794.736 where: short stacking energy: -325.051 Base-Backbone interact. energy: -2.341 local terms energy: -352.112664 where: bonds (distance) C4'-P energy: -66.236 bonds (distance) P-C4' energy: -78.162 flat angles C4'-P-C4' energy: -72.074 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1276.895802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.895802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.495802 (E_RNA) where: Base-Base interactions energy: -757.318 where: short stacking energy: -292.547 Base-Backbone interact. energy: -1.886 local terms energy: -323.291839 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -84.658 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1252.092250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.092250 (E_RNA) where: Base-Base interactions energy: -725.924 where: short stacking energy: -314.971 Base-Backbone interact. energy: -2.150 local terms energy: -335.018656 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -67.647 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1205.030809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.030809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.430809 (E_RNA) where: Base-Base interactions energy: -698.011 where: short stacking energy: -282.064 Base-Backbone interact. energy: -0.679 local terms energy: -322.740521 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1206.478728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.478728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.878728 (E_RNA) where: Base-Base interactions energy: -722.568 where: short stacking energy: -285.219 Base-Backbone interact. energy: -1.400 local terms energy: -289.910450 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1135.161693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.161693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.161693 (E_RNA) where: Base-Base interactions energy: -630.609 where: short stacking energy: -266.443 Base-Backbone interact. energy: -3.047 local terms energy: -312.505611 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1075.970429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.970429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.970429 (E_RNA) where: Base-Base interactions energy: -616.913 where: short stacking energy: -261.471 Base-Backbone interact. energy: 4.964 local terms energy: -284.021745 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -48.595 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1029.342998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.342998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.142998 (E_RNA) where: Base-Base interactions energy: -587.710 where: short stacking energy: -243.727 Base-Backbone interact. energy: -0.509 local terms energy: -253.923568 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -942.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.672968 (E_RNA) where: Base-Base interactions energy: -524.619 where: short stacking energy: -189.807 Base-Backbone interact. energy: 0.414 local terms energy: -231.467617 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1346.549907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.549907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.149907 (E_RNA) where: Base-Base interactions energy: -802.985 where: short stacking energy: -330.297 Base-Backbone interact. energy: -0.825 local terms energy: -348.338937 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -79.083 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1335.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.340802 (E_RNA) where: Base-Base interactions energy: -801.083 where: short stacking energy: -341.686 Base-Backbone interact. energy: -0.216 local terms energy: -343.042379 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -74.040 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1273.281196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.281196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.281196 (E_RNA) where: Base-Base interactions energy: -732.692 where: short stacking energy: -308.121 Base-Backbone interact. energy: -2.824 local terms energy: -348.765082 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -73.750 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1222.349910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.349910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.549910 (E_RNA) where: Base-Base interactions energy: -722.096 where: short stacking energy: -296.776 Base-Backbone interact. energy: -1.867 local terms energy: -316.586414 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1190.294722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.294722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.094722 (E_RNA) where: Base-Base interactions energy: -675.934 where: short stacking energy: -288.420 Base-Backbone interact. energy: -0.943 local terms energy: -326.217544 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1178.011978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.011978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.611978 (E_RNA) where: Base-Base interactions energy: -677.034 where: short stacking energy: -284.609 Base-Backbone interact. energy: -0.699 local terms energy: -305.879543 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -69.303 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1135.494885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.494885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.894885 (E_RNA) where: Base-Base interactions energy: -650.407 where: short stacking energy: -287.774 Base-Backbone interact. energy: -0.183 local terms energy: -292.305530 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -80.155 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1099.540918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.540918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.540918 (E_RNA) where: Base-Base interactions energy: -628.212 where: short stacking energy: -262.483 Base-Backbone interact. energy: -0.525 local terms energy: -290.803121 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1057.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.515843 (E_RNA) where: Base-Base interactions energy: -617.161 where: short stacking energy: -243.137 Base-Backbone interact. energy: 6.125 local terms energy: -264.480251 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -939.148446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.148446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.548446 (E_RNA) where: Base-Base interactions energy: -527.454 where: short stacking energy: -200.035 Base-Backbone interact. energy: 0.760 local terms energy: -237.854761 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1364.953588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.953588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.353588 (E_RNA) where: Base-Base interactions energy: -795.901 where: short stacking energy: -343.266 Base-Backbone interact. energy: -1.484 local terms energy: -374.968711 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -91.613 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1307.132223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.132223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.932223 (E_RNA) where: Base-Base interactions energy: -781.851 where: short stacking energy: -333.452 Base-Backbone interact. energy: -0.816 local terms energy: -337.264660 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1286.415173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.415173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.815173 (E_RNA) where: Base-Base interactions energy: -743.166 where: short stacking energy: -309.137 Base-Backbone interact. energy: -1.136 local terms energy: -349.512500 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1216.612369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.612369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.012369 (E_RNA) where: Base-Base interactions energy: -707.086 where: short stacking energy: -290.118 Base-Backbone interact. energy: -1.623 local terms energy: -315.304199 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1185.990572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.990572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.390572 (E_RNA) where: Base-Base interactions energy: -659.804 where: short stacking energy: -280.657 Base-Backbone interact. energy: -1.916 local terms energy: -331.671124 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -75.382 flat angles C4'-P-C4' energy: -72.620 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -79.805 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1167.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.936804 (E_RNA) where: Base-Base interactions energy: -671.473 where: short stacking energy: -275.937 Base-Backbone interact. energy: -2.604 local terms energy: -304.859661 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1078.441454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.441454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.241454 (E_RNA) where: Base-Base interactions energy: -616.799 where: short stacking energy: -262.168 Base-Backbone interact. energy: -1.163 local terms energy: -273.279401 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1064.981847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.981847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.581847 (E_RNA) where: Base-Base interactions energy: -621.185 where: short stacking energy: -244.710 Base-Backbone interact. energy: 0.454 local terms energy: -258.851045 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1044.695358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.695358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.695358 (E_RNA) where: Base-Base interactions energy: -573.998 where: short stacking energy: -222.058 Base-Backbone interact. energy: 0.318 local terms energy: -282.014643 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -66.385 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -940.241388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.241388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.641388 (E_RNA) where: Base-Base interactions energy: -526.226 where: short stacking energy: -210.116 Base-Backbone interact. energy: -0.756 local terms energy: -238.659291 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1368.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.349309 (E_RNA) where: Base-Base interactions energy: -795.139 where: short stacking energy: -339.815 Base-Backbone interact. energy: -1.823 local terms energy: -377.387955 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -69.423 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1311.075048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.075048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.275048 (E_RNA) where: Base-Base interactions energy: -758.130 where: short stacking energy: -322.030 Base-Backbone interact. energy: 1.263 local terms energy: -363.407855 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -81.320 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -96.051 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1282.757398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.757398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.157398 (E_RNA) where: Base-Base interactions energy: -755.688 where: short stacking energy: -308.657 Base-Backbone interact. energy: -0.828 local terms energy: -333.641367 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -69.278 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1221.836131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.836131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.236131 (E_RNA) where: Base-Base interactions energy: -699.190 where: short stacking energy: -288.004 Base-Backbone interact. energy: -1.642 local terms energy: -328.403750 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1208.553316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.553316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.953316 (E_RNA) where: Base-Base interactions energy: -698.363 where: short stacking energy: -306.800 Base-Backbone interact. energy: 0.021 local terms energy: -317.610534 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -88.252 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1178.484379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.484379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.284379 (E_RNA) where: Base-Base interactions energy: -684.846 where: short stacking energy: -294.292 Base-Backbone interact. energy: -2.934 local terms energy: -303.504571 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -80.445 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1107.591731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.591731 (E_RNA) where: Base-Base interactions energy: -634.336 where: short stacking energy: -248.895 Base-Backbone interact. energy: -0.739 local terms energy: -283.516450 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1080.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.187054 (E_RNA) where: Base-Base interactions energy: -601.037 where: short stacking energy: -252.012 Base-Backbone interact. energy: -0.639 local terms energy: -289.510835 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1061.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.618948 (E_RNA) where: Base-Base interactions energy: -603.779 where: short stacking energy: -246.952 Base-Backbone interact. energy: 0.952 local terms energy: -272.792211 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -924.140205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.140205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.940205 (E_RNA) where: Base-Base interactions energy: -493.952 where: short stacking energy: -190.248 Base-Backbone interact. energy: 5.743 local terms energy: -266.731121 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1329.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.539860 (E_RNA) where: Base-Base interactions energy: -788.217 where: short stacking energy: -329.072 Base-Backbone interact. energy: -3.323 local terms energy: -345.000230 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -97.671 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1340.870723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.870723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.070723 (E_RNA) where: Base-Base interactions energy: -796.420 where: short stacking energy: -352.869 Base-Backbone interact. energy: -1.511 local terms energy: -352.139575 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -70.695 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -101.794 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1280.433623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.433623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.833623 (E_RNA) where: Base-Base interactions energy: -752.735 where: short stacking energy: -318.053 Base-Backbone interact. energy: -2.275 local terms energy: -332.823745 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1263.583110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.583110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.983110 (E_RNA) where: Base-Base interactions energy: -732.979 where: short stacking energy: -302.507 Base-Backbone interact. energy: -3.081 local terms energy: -334.922891 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1195.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.709545 (E_RNA) where: Base-Base interactions energy: -686.955 where: short stacking energy: -293.395 Base-Backbone interact. energy: 0.057 local terms energy: -315.811554 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -60.477 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1168.725989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.725989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.525989 (E_RNA) where: Base-Base interactions energy: -680.025 where: short stacking energy: -275.195 Base-Backbone interact. energy: -1.363 local terms energy: -300.137573 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1101.469154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.469154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.469154 (E_RNA) where: Base-Base interactions energy: -619.106 where: short stacking energy: -249.360 Base-Backbone interact. energy: 0.375 local terms energy: -293.738088 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1104.610896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.610896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.410896 (E_RNA) where: Base-Base interactions energy: -642.763 where: short stacking energy: -257.522 Base-Backbone interact. energy: 1.959 local terms energy: -276.606732 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1050.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.718093 (E_RNA) where: Base-Base interactions energy: -579.138 where: short stacking energy: -237.922 Base-Backbone interact. energy: -1.257 local terms energy: -279.323021 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -921.267421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.267421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.867421 (E_RNA) where: Base-Base interactions energy: -540.410 where: short stacking energy: -189.309 Base-Backbone interact. energy: 3.972 local terms energy: -208.429590 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1340.951929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.951929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.551929 (E_RNA) where: Base-Base interactions energy: -786.023 where: short stacking energy: -335.027 Base-Backbone interact. energy: -0.016 local terms energy: -360.512796 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -102.721 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1308.621612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.621612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.221612 (E_RNA) where: Base-Base interactions energy: -761.099 where: short stacking energy: -333.823 Base-Backbone interact. energy: -1.280 local terms energy: -351.842250 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -96.832 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1322.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.635317 (E_RNA) where: Base-Base interactions energy: -785.500 where: short stacking energy: -321.741 Base-Backbone interact. energy: -1.213 local terms energy: -340.922687 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -91.285 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1245.937309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.937309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.537309 (E_RNA) where: Base-Base interactions energy: -729.360 where: short stacking energy: -300.708 Base-Backbone interact. energy: -4.319 local terms energy: -317.858021 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -87.556 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1191.244769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.244769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.444769 (E_RNA) where: Base-Base interactions energy: -702.387 where: short stacking energy: -291.128 Base-Backbone interact. energy: 0.556 local terms energy: -298.613280 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -83.722 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1123.696038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.696038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.096038 (E_RNA) where: Base-Base interactions energy: -658.231 where: short stacking energy: -282.207 Base-Backbone interact. energy: -1.726 local terms energy: -271.138518 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1075.197922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.197922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.197922 (E_RNA) where: Base-Base interactions energy: -616.422 where: short stacking energy: -245.178 Base-Backbone interact. energy: 0.910 local terms energy: -270.685482 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1095.372382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.372382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.972382 (E_RNA) where: Base-Base interactions energy: -635.680 where: short stacking energy: -252.636 Base-Backbone interact. energy: 4.896 local terms energy: -279.188363 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1066.317985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.317985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.917985 (E_RNA) where: Base-Base interactions energy: -588.947 where: short stacking energy: -245.156 Base-Backbone interact. energy: -0.543 local terms energy: -282.427977 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -928.843061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.643061 (E_RNA) where: Base-Base interactions energy: -522.258 where: short stacking energy: -192.911 Base-Backbone interact. energy: 1.978 local terms energy: -239.363200 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1354.096827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.096827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.696827 (E_RNA) where: Base-Base interactions energy: -800.707 where: short stacking energy: -319.557 Base-Backbone interact. energy: -1.731 local terms energy: -357.257979 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -98.060 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1291.009756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.009756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.609756 (E_RNA) where: Base-Base interactions energy: -749.935 where: short stacking energy: -310.487 Base-Backbone interact. energy: 1.954 local terms energy: -348.629231 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -74.894 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1306.736520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.736520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.336520 (E_RNA) where: Base-Base interactions energy: -768.846 where: short stacking energy: -327.672 Base-Backbone interact. energy: -3.269 local terms energy: -340.220920 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -95.889 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1279.822540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.822540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.422540 (E_RNA) where: Base-Base interactions energy: -758.062 where: short stacking energy: -316.732 Base-Backbone interact. energy: 1.005 local terms energy: -337.365524 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -86.873 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1180.167387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.167387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.367387 (E_RNA) where: Base-Base interactions energy: -669.333 where: short stacking energy: -280.367 Base-Backbone interact. energy: -1.378 local terms energy: -318.657189 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -67.141 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1178.015004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.015004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.615004 (E_RNA) where: Base-Base interactions energy: -675.940 where: short stacking energy: -269.325 Base-Backbone interact. energy: -1.509 local terms energy: -315.166156 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1131.989268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.989268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.389268 (E_RNA) where: Base-Base interactions energy: -649.708 where: short stacking energy: -262.389 Base-Backbone interact. energy: 0.069 local terms energy: -289.750031 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1047.800708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.800708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.600708 (E_RNA) where: Base-Base interactions energy: -581.832 where: short stacking energy: -253.314 Base-Backbone interact. energy: -0.039 local terms energy: -287.729691 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1038.247915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.247915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.647915 (E_RNA) where: Base-Base interactions energy: -587.742 where: short stacking energy: -224.696 Base-Backbone interact. energy: 0.771 local terms energy: -258.677273 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -866.182540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.382540 (E_RNA) where: Base-Base interactions energy: -483.014 where: short stacking energy: -199.879 Base-Backbone interact. energy: 3.970 local terms energy: -241.338334 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1360.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.738914 (E_RNA) where: Base-Base interactions energy: -816.496 where: short stacking energy: -337.191 Base-Backbone interact. energy: -2.422 local terms energy: -352.821404 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -97.433 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1356.668571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.668571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.868571 (E_RNA) where: Base-Base interactions energy: -797.328 where: short stacking energy: -328.621 Base-Backbone interact. energy: -1.409 local terms energy: -367.130767 where: bonds (distance) C4'-P energy: -63.614 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -80.612 flat angles P-C4'-P energy: -55.502 tors. eta vs tors. theta energy: -95.477 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1271.971455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.971455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.371455 (E_RNA) where: Base-Base interactions energy: -723.151 where: short stacking energy: -302.976 Base-Backbone interact. energy: -0.414 local terms energy: -355.807003 where: bonds (distance) C4'-P energy: -73.256 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -74.263 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1245.714781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.714781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.114781 (E_RNA) where: Base-Base interactions energy: -716.017 where: short stacking energy: -286.241 Base-Backbone interact. energy: 0.791 local terms energy: -337.888610 where: bonds (distance) C4'-P energy: -73.328 bonds (distance) P-C4' energy: -70.451 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1186.888924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.888924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.288924 (E_RNA) where: Base-Base interactions energy: -679.887 where: short stacking energy: -282.026 Base-Backbone interact. energy: -2.095 local terms energy: -312.306765 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1158.262198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.262198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.662198 (E_RNA) where: Base-Base interactions energy: -658.956 where: short stacking energy: -277.635 Base-Backbone interact. energy: -1.281 local terms energy: -305.424861 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1139.079313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.079313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.079313 (E_RNA) where: Base-Base interactions energy: -655.791 where: short stacking energy: -259.103 Base-Backbone interact. energy: -0.987 local terms energy: -293.300759 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1104.718052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.718052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.118052 (E_RNA) where: Base-Base interactions energy: -620.724 where: short stacking energy: -251.645 Base-Backbone interact. energy: -0.668 local terms energy: -290.726127 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1037.710401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.710401 (E_RNA) where: Base-Base interactions energy: -582.680 where: short stacking energy: -226.184 Base-Backbone interact. energy: -0.826 local terms energy: -265.203470 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -847.381769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.381769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381769 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.054 local terms energy: -244.583653 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1364.935236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.935236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.335236 (E_RNA) where: Base-Base interactions energy: -809.575 where: short stacking energy: -331.066 Base-Backbone interact. energy: -1.386 local terms energy: -361.374611 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -97.756 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1349.124483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.124483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.524483 (E_RNA) where: Base-Base interactions energy: -791.455 where: short stacking energy: -311.637 Base-Backbone interact. energy: -0.888 local terms energy: -364.181520 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -77.941 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -95.221 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1259.028806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.028806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.228806 (E_RNA) where: Base-Base interactions energy: -740.343 where: short stacking energy: -305.729 Base-Backbone interact. energy: 0.318 local terms energy: -328.203192 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -93.962 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1228.619456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.619456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.819456 (E_RNA) where: Base-Base interactions energy: -709.130 where: short stacking energy: -277.615 Base-Backbone interact. energy: -2.662 local terms energy: -326.027730 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -73.173 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1191.026334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.026334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.426334 (E_RNA) where: Base-Base interactions energy: -694.166 where: short stacking energy: -299.990 Base-Backbone interact. energy: -2.134 local terms energy: -302.126446 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -71.131 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1143.021243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.021243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.421243 (E_RNA) where: Base-Base interactions energy: -660.169 where: short stacking energy: -287.720 Base-Backbone interact. energy: 3.895 local terms energy: -303.147822 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1122.739670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.739670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.339670 (E_RNA) where: Base-Base interactions energy: -634.429 where: short stacking energy: -248.831 Base-Backbone interact. energy: -0.512 local terms energy: -293.398076 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1124.220120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.220120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.820120 (E_RNA) where: Base-Base interactions energy: -649.281 where: short stacking energy: -247.532 Base-Backbone interact. energy: -1.369 local terms energy: -279.170263 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1045.431418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.431418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.831418 (E_RNA) where: Base-Base interactions energy: -576.282 where: short stacking energy: -214.769 Base-Backbone interact. energy: -1.261 local terms energy: -275.288256 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -831.891468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.891468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.691468 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -190.768 Base-Backbone interact. energy: -0.966 local terms energy: -230.242318 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1375.872560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.072560 (E_RNA) where: Base-Base interactions energy: -820.570 where: short stacking energy: -338.245 Base-Backbone interact. energy: 0.585 local terms energy: -365.087287 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -95.889 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1353.292074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.292074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.892074 (E_RNA) where: Base-Base interactions energy: -806.151 where: short stacking energy: -326.818 Base-Backbone interact. energy: -0.950 local terms energy: -351.790429 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -71.761 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -100.308 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1244.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.300922 (E_RNA) where: Base-Base interactions energy: -726.863 where: short stacking energy: -293.053 Base-Backbone interact. energy: 0.811 local terms energy: -326.248096 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -79.829 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1255.645336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.645336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.845336 (E_RNA) where: Base-Base interactions energy: -741.470 where: short stacking energy: -313.028 Base-Backbone interact. energy: 0.304 local terms energy: -323.680152 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -94.851 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1170.875402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.875402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.475402 (E_RNA) where: Base-Base interactions energy: -672.364 where: short stacking energy: -264.928 Base-Backbone interact. energy: -1.690 local terms energy: -302.421695 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1139.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.204241 (E_RNA) where: Base-Base interactions energy: -640.753 where: short stacking energy: -262.935 Base-Backbone interact. energy: -1.302 local terms energy: -303.149395 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1110.748078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.748078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.948078 (E_RNA) where: Base-Base interactions energy: -625.375 where: short stacking energy: -267.389 Base-Backbone interact. energy: -1.300 local terms energy: -293.272950 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1057.497074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.497074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.097074 (E_RNA) where: Base-Base interactions energy: -590.212 where: short stacking energy: -240.081 Base-Backbone interact. energy: -0.439 local terms energy: -290.445764 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1003.918387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.918387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.718387 (E_RNA) where: Base-Base interactions energy: -559.498 where: short stacking energy: -230.304 Base-Backbone interact. energy: -1.228 local terms energy: -255.992276 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -843.908185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.908185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.708185 (E_RNA) where: Base-Base interactions energy: -461.215 where: short stacking energy: -183.672 Base-Backbone interact. energy: 2.611 local terms energy: -234.104494 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1395.647975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.647975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.847975 (E_RNA) where: Base-Base interactions energy: -834.429 where: short stacking energy: -345.102 Base-Backbone interact. energy: -2.660 local terms energy: -367.759922 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -77.116 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -98.990 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1334.185260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.185260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.585260 (E_RNA) where: Base-Base interactions energy: -785.210 where: short stacking energy: -333.848 Base-Backbone interact. energy: -0.490 local terms energy: -355.885069 where: bonds (distance) C4'-P energy: -63.228 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -94.992 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1262.951096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.951096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.351096 (E_RNA) where: Base-Base interactions energy: -746.116 where: short stacking energy: -317.730 Base-Backbone interact. energy: -3.401 local terms energy: -320.833739 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -91.812 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1240.315114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.315114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.715114 (E_RNA) where: Base-Base interactions energy: -733.775 where: short stacking energy: -276.380 Base-Backbone interact. energy: -0.982 local terms energy: -312.957373 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1213.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.017570 (E_RNA) where: Base-Base interactions energy: -700.583 where: short stacking energy: -282.325 Base-Backbone interact. energy: -0.270 local terms energy: -322.164538 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1177.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.775517 (E_RNA) where: Base-Base interactions energy: -666.202 where: short stacking energy: -277.416 Base-Backbone interact. energy: -2.452 local terms energy: -316.121305 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -69.182 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1106.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.749880 (E_RNA) where: Base-Base interactions energy: -617.402 where: short stacking energy: -249.842 Base-Backbone interact. energy: -2.402 local terms energy: -291.946090 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1031.672293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.672293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.272293 (E_RNA) where: Base-Base interactions energy: -553.382 where: short stacking energy: -232.278 Base-Backbone interact. energy: -0.876 local terms energy: -292.013868 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1038.218093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.218093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.218093 (E_RNA) where: Base-Base interactions energy: -598.303 where: short stacking energy: -231.214 Base-Backbone interact. energy: -0.778 local terms energy: -250.136401 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -868.138582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.138582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.738582 (E_RNA) where: Base-Base interactions energy: -463.821 where: short stacking energy: -183.071 Base-Backbone interact. energy: 1.884 local terms energy: -256.801724 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1390.398906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.398906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.798906 (E_RNA) where: Base-Base interactions energy: -819.688 where: short stacking energy: -337.629 Base-Backbone interact. energy: -0.660 local terms energy: -377.451617 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -84.295 flat angles P-C4'-P energy: -64.536 tors. eta vs tors. theta energy: -97.788 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1323.961037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.961037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.361037 (E_RNA) where: Base-Base interactions energy: -778.691 where: short stacking energy: -333.505 Base-Backbone interact. energy: -0.394 local terms energy: -352.275592 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1301.224307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.224307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.624307 (E_RNA) where: Base-Base interactions energy: -750.478 where: short stacking energy: -317.276 Base-Backbone interact. energy: -0.268 local terms energy: -357.877679 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1236.560408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.560408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.360408 (E_RNA) where: Base-Base interactions energy: -729.349 where: short stacking energy: -302.547 Base-Backbone interact. energy: -1.888 local terms energy: -318.123754 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1197.826170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.826170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.426170 (E_RNA) where: Base-Base interactions energy: -683.775 where: short stacking energy: -288.458 Base-Backbone interact. energy: -0.812 local terms energy: -318.839228 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1179.646537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.646537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.246537 (E_RNA) where: Base-Base interactions energy: -665.458 where: short stacking energy: -253.606 Base-Backbone interact. energy: -0.278 local terms energy: -319.511189 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1124.776706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.776706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.376706 (E_RNA) where: Base-Base interactions energy: -639.247 where: short stacking energy: -268.245 Base-Backbone interact. energy: 0.596 local terms energy: -291.725509 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1049.585231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.585231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.785231 (E_RNA) where: Base-Base interactions energy: -589.339 where: short stacking energy: -239.246 Base-Backbone interact. energy: 0.312 local terms energy: -269.758497 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -991.450860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.450860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.650860 (E_RNA) where: Base-Base interactions energy: -561.130 where: short stacking energy: -228.671 Base-Backbone interact. energy: 0.677 local terms energy: -240.198489 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -853.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.313293 (E_RNA) where: Base-Base interactions energy: -461.318 where: short stacking energy: -176.947 Base-Backbone interact. energy: -1.274 local terms energy: -234.721684 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1360.899358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.899358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.499358 (E_RNA) where: Base-Base interactions energy: -797.789 where: short stacking energy: -320.041 Base-Backbone interact. energy: -1.381 local terms energy: -367.329405 where: bonds (distance) C4'-P energy: -74.314 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -78.140 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -96.477 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1313.857632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.857632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.857632 (E_RNA) where: Base-Base interactions energy: -764.242 where: short stacking energy: -328.674 Base-Backbone interact. energy: -1.738 local terms energy: -358.877410 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -89.478 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1306.534430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.534430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.934430 (E_RNA) where: Base-Base interactions energy: -766.577 where: short stacking energy: -324.878 Base-Backbone interact. energy: -3.069 local terms energy: -344.288117 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -55.391 tors. eta vs tors. theta energy: -98.731 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1245.520674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.520674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.720674 (E_RNA) where: Base-Base interactions energy: -729.125 where: short stacking energy: -300.937 Base-Backbone interact. energy: 1.874 local terms energy: -327.469368 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -85.419 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1190.987500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.987500 (E_RNA) where: Base-Base interactions energy: -696.218 where: short stacking energy: -279.172 Base-Backbone interact. energy: -1.285 local terms energy: -304.484695 where: bonds (distance) C4'-P energy: -67.223 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1146.151028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.151028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.351028 (E_RNA) where: Base-Base interactions energy: -644.193 where: short stacking energy: -265.792 Base-Backbone interact. energy: -0.576 local terms energy: -310.581360 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1103.846449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.846449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.846449 (E_RNA) where: Base-Base interactions energy: -611.212 where: short stacking energy: -257.343 Base-Backbone interact. energy: -1.197 local terms energy: -302.437733 where: bonds (distance) C4'-P energy: -62.640 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1098.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.721766 (E_RNA) where: Base-Base interactions energy: -633.951 where: short stacking energy: -275.804 Base-Backbone interact. energy: 1.170 local terms energy: -285.940485 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1038.321755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.321755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.121755 (E_RNA) where: Base-Base interactions energy: -591.708 where: short stacking energy: -241.641 Base-Backbone interact. energy: -2.208 local terms energy: -266.205076 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -833.590881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.590881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.790881 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -179.887 Base-Backbone interact. energy: 3.577 local terms energy: -239.353318 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1362.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.464372 (E_RNA) where: Base-Base interactions energy: -812.625 where: short stacking energy: -328.166 Base-Backbone interact. energy: -2.338 local terms energy: -353.501854 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -68.460 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -93.154 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1334.385511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.385511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.385511 (E_RNA) where: Base-Base interactions energy: -786.638 where: short stacking energy: -329.284 Base-Backbone interact. energy: 1.045 local terms energy: -359.792523 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1325.875088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.875088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.675088 (E_RNA) where: Base-Base interactions energy: -782.451 where: short stacking energy: -327.668 Base-Backbone interact. energy: -0.617 local terms energy: -355.606835 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -99.129 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1224.514759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.514759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.114759 (E_RNA) where: Base-Base interactions energy: -717.215 where: short stacking energy: -300.091 Base-Backbone interact. energy: 3.150 local terms energy: -316.048952 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1204.113334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.113334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.113334 (E_RNA) where: Base-Base interactions energy: -687.047 where: short stacking energy: -278.134 Base-Backbone interact. energy: -1.418 local terms energy: -326.648280 where: bonds (distance) C4'-P energy: -67.268 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1154.195626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.195626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.595626 (E_RNA) where: Base-Base interactions energy: -640.448 where: short stacking energy: -275.106 Base-Backbone interact. energy: -1.803 local terms energy: -319.344177 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -77.242 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1093.027841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.027841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.627841 (E_RNA) where: Base-Base interactions energy: -637.399 where: short stacking energy: -239.795 Base-Backbone interact. energy: -1.947 local terms energy: -259.281846 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1068.839880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.839880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.239880 (E_RNA) where: Base-Base interactions energy: -588.012 where: short stacking energy: -233.440 Base-Backbone interact. energy: -1.074 local terms energy: -287.153994 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1010.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.516006 (E_RNA) where: Base-Base interactions energy: -567.013 where: short stacking energy: -227.967 Base-Backbone interact. energy: -1.669 local terms energy: -261.833594 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -870.604586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.604586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.804586 (E_RNA) where: Base-Base interactions energy: -496.238 where: short stacking energy: -206.074 Base-Backbone interact. energy: -1.326 local terms energy: -227.240281 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1369.596433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.596433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.996433 (E_RNA) where: Base-Base interactions energy: -827.160 where: short stacking energy: -332.850 Base-Backbone interact. energy: -3.649 local terms energy: -346.186772 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -95.092 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1333.679455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.679455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.679455 (E_RNA) where: Base-Base interactions energy: -780.522 where: short stacking energy: -325.485 Base-Backbone interact. energy: -1.860 local terms energy: -362.296750 where: bonds (distance) C4'-P energy: -65.373 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1322.975031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.975031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.175031 (E_RNA) where: Base-Base interactions energy: -777.090 where: short stacking energy: -318.326 Base-Backbone interact. energy: -1.136 local terms energy: -353.949164 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -94.747 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1242.940256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.940256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.140256 (E_RNA) where: Base-Base interactions energy: -731.792 where: short stacking energy: -305.824 Base-Backbone interact. energy: -2.003 local terms energy: -318.345501 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -64.226 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -85.793 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1183.302175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.302175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.702175 (E_RNA) where: Base-Base interactions energy: -684.081 where: short stacking energy: -269.368 Base-Backbone interact. energy: -1.323 local terms energy: -305.297986 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1185.647211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.647211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.847211 (E_RNA) where: Base-Base interactions energy: -684.521 where: short stacking energy: -279.109 Base-Backbone interact. energy: -0.314 local terms energy: -310.011908 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1108.316284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.316284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.516284 (E_RNA) where: Base-Base interactions energy: -630.393 where: short stacking energy: -263.254 Base-Backbone interact. energy: -0.453 local terms energy: -286.671059 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1044.693066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.693066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.293066 (E_RNA) where: Base-Base interactions energy: -576.025 where: short stacking energy: -233.330 Base-Backbone interact. energy: 2.043 local terms energy: -285.310769 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1024.291461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.291461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.491461 (E_RNA) where: Base-Base interactions energy: -565.165 where: short stacking energy: -212.731 Base-Backbone interact. energy: -1.551 local terms energy: -266.775418 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -870.043801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.043801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.643801 (E_RNA) where: Base-Base interactions energy: -487.064 where: short stacking energy: -190.925 Base-Backbone interact. energy: -1.933 local terms energy: -231.646947 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1341.507364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.507364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.707364 (E_RNA) where: Base-Base interactions energy: -818.450 where: short stacking energy: -327.243 Base-Backbone interact. energy: -3.041 local terms energy: -329.216744 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -72.126 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -90.816 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1330.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.444583 (E_RNA) where: Base-Base interactions energy: -774.348 where: short stacking energy: -325.850 Base-Backbone interact. energy: -0.995 local terms energy: -361.102339 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -73.065 flat angles C4'-P-C4' energy: -74.237 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -99.357 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1304.031985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.031985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.431985 (E_RNA) where: Base-Base interactions energy: -778.019 where: short stacking energy: -310.809 Base-Backbone interact. energy: -2.353 local terms energy: -331.059015 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -87.930 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1268.978683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.978683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.578683 (E_RNA) where: Base-Base interactions energy: -756.133 where: short stacking energy: -304.740 Base-Backbone interact. energy: -0.882 local terms energy: -326.563898 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1170.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.228034 (E_RNA) where: Base-Base interactions energy: -679.948 where: short stacking energy: -267.367 Base-Backbone interact. energy: -1.772 local terms energy: -299.507942 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1173.121522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.121522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.321522 (E_RNA) where: Base-Base interactions energy: -678.723 where: short stacking energy: -285.599 Base-Backbone interact. energy: 1.794 local terms energy: -305.392672 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1120.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.693148 (E_RNA) where: Base-Base interactions energy: -621.700 where: short stacking energy: -258.880 Base-Backbone interact. energy: -1.772 local terms energy: -304.220683 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1053.076348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.076348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.276348 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -229.248 Base-Backbone interact. energy: -0.267 local terms energy: -271.617007 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1049.139900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.139900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.339900 (E_RNA) where: Base-Base interactions energy: -600.389 where: short stacking energy: -217.994 Base-Backbone interact. energy: -0.447 local terms energy: -257.503269 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -870.337433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.337433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.137433 (E_RNA) where: Base-Base interactions energy: -472.147 where: short stacking energy: -181.841 Base-Backbone interact. energy: -2.305 local terms energy: -244.684868 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1369.507635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.507635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.907635 (E_RNA) where: Base-Base interactions energy: -800.740 where: short stacking energy: -329.436 Base-Backbone interact. energy: -1.666 local terms energy: -374.501202 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -75.997 flat angles C4'-P-C4' energy: -79.256 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -100.236 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1331.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.466623 (E_RNA) where: Base-Base interactions energy: -770.226 where: short stacking energy: -342.075 Base-Backbone interact. energy: -1.460 local terms energy: -365.780310 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -105.433 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1319.453614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.453614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.853614 (E_RNA) where: Base-Base interactions energy: -769.168 where: short stacking energy: -315.769 Base-Backbone interact. energy: -2.044 local terms energy: -355.641154 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -70.270 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1228.668421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.668421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.868421 (E_RNA) where: Base-Base interactions energy: -717.534 where: short stacking energy: -292.706 Base-Backbone interact. energy: -0.990 local terms energy: -319.344426 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -85.211 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1202.060266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.060266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.660266 (E_RNA) where: Base-Base interactions energy: -690.666 where: short stacking energy: -289.742 Base-Backbone interact. energy: 0.531 local terms energy: -317.525967 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1158.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.222512 (E_RNA) where: Base-Base interactions energy: -691.708 where: short stacking energy: -281.372 Base-Backbone interact. energy: 1.378 local terms energy: -275.891991 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1130.540110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.540110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.740110 (E_RNA) where: Base-Base interactions energy: -639.456 where: short stacking energy: -239.227 Base-Backbone interact. energy: -1.090 local terms energy: -299.194541 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1083.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.912748 (E_RNA) where: Base-Base interactions energy: -608.235 where: short stacking energy: -236.219 Base-Backbone interact. energy: -3.173 local terms energy: -281.505555 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1054.421460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.421460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.821460 (E_RNA) where: Base-Base interactions energy: -595.928 where: short stacking energy: -217.294 Base-Backbone interact. energy: -2.073 local terms energy: -263.819823 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -820.156236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.156236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.556236 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -167.909 Base-Backbone interact. energy: 2.174 local terms energy: -235.677959 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1370.108690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.108690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.508690 (E_RNA) where: Base-Base interactions energy: -812.188 where: short stacking energy: -327.442 Base-Backbone interact. energy: 0.649 local terms energy: -365.968979 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -87.808 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1325.681517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.681517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.281517 (E_RNA) where: Base-Base interactions energy: -794.155 where: short stacking energy: -334.945 Base-Backbone interact. energy: 1.990 local terms energy: -339.116126 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -95.558 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1281.369142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.369142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.569142 (E_RNA) where: Base-Base interactions energy: -755.052 where: short stacking energy: -314.691 Base-Backbone interact. energy: -2.491 local terms energy: -333.025671 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -86.962 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1241.902730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.902730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.302730 (E_RNA) where: Base-Base interactions energy: -745.767 where: short stacking energy: -310.810 Base-Backbone interact. energy: 0.502 local terms energy: -304.037486 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -91.559 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1211.226859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.226859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.426859 (E_RNA) where: Base-Base interactions energy: -693.210 where: short stacking energy: -272.129 Base-Backbone interact. energy: 4.000 local terms energy: -331.217507 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -81.771 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1142.294745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.294745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.294745 (E_RNA) where: Base-Base interactions energy: -666.344 where: short stacking energy: -272.329 Base-Backbone interact. energy: -4.208 local terms energy: -282.742495 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1152.025536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.025536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.625536 (E_RNA) where: Base-Base interactions energy: -678.299 where: short stacking energy: -271.614 Base-Backbone interact. energy: -2.882 local terms energy: -276.444548 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -80.030 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1049.478998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.478998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.078998 (E_RNA) where: Base-Base interactions energy: -594.132 where: short stacking energy: -231.191 Base-Backbone interact. energy: -1.336 local terms energy: -268.611201 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1060.756011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.756011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.956011 (E_RNA) where: Base-Base interactions energy: -603.492 where: short stacking energy: -233.999 Base-Backbone interact. energy: 1.225 local terms energy: -276.688468 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -892.085170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.085170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.685170 (E_RNA) where: Base-Base interactions energy: -507.932 where: short stacking energy: -200.621 Base-Backbone interact. energy: 0.619 local terms energy: -235.371969 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1368.200482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.400482 (E_RNA) where: Base-Base interactions energy: -813.946 where: short stacking energy: -332.770 Base-Backbone interact. energy: -1.216 local terms energy: -362.238149 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -69.281 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -93.939 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1311.664302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.664302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.064302 (E_RNA) where: Base-Base interactions energy: -793.811 where: short stacking energy: -324.882 Base-Backbone interact. energy: -2.544 local terms energy: -322.709075 where: bonds (distance) C4'-P energy: -74.478 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -92.694 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1277.192466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.192466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.792466 (E_RNA) where: Base-Base interactions energy: -761.489 where: short stacking energy: -295.072 Base-Backbone interact. energy: -1.125 local terms energy: -320.178209 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -64.226 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1251.396115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.396115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.796115 (E_RNA) where: Base-Base interactions energy: -739.401 where: short stacking energy: -300.280 Base-Backbone interact. energy: -0.675 local terms energy: -318.720026 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -79.853 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1211.060325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.060325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.060325 (E_RNA) where: Base-Base interactions energy: -725.541 where: short stacking energy: -291.082 Base-Backbone interact. energy: -2.898 local terms energy: -293.621222 where: bonds (distance) C4'-P energy: -59.303 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1146.673161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.673161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.873161 (E_RNA) where: Base-Base interactions energy: -644.247 where: short stacking energy: -251.205 Base-Backbone interact. energy: -0.273 local terms energy: -311.352869 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -68.725 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1112.496375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.496375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.896375 (E_RNA) where: Base-Base interactions energy: -642.008 where: short stacking energy: -259.908 Base-Backbone interact. energy: 2.154 local terms energy: -280.042050 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1099.326899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.326899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.526899 (E_RNA) where: Base-Base interactions energy: -618.962 where: short stacking energy: -235.197 Base-Backbone interact. energy: -2.109 local terms energy: -287.455753 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1028.954554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.954554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.154554 (E_RNA) where: Base-Base interactions energy: -593.049 where: short stacking energy: -239.372 Base-Backbone interact. energy: -1.641 local terms energy: -243.464606 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -868.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.609256 (E_RNA) where: Base-Base interactions energy: -489.472 where: short stacking energy: -186.347 Base-Backbone interact. energy: -3.778 local terms energy: -229.359204 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1370.317628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.317628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.917628 (E_RNA) where: Base-Base interactions energy: -822.935 where: short stacking energy: -324.284 Base-Backbone interact. energy: -4.833 local terms energy: -348.149628 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -85.073 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1321.333666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.333666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.933666 (E_RNA) where: Base-Base interactions energy: -785.920 where: short stacking energy: -306.180 Base-Backbone interact. energy: -0.856 local terms energy: -340.157617 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -77.410 flat angles C4'-P-C4' energy: -72.489 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -81.606 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1302.238332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.238332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.638332 (E_RNA) where: Base-Base interactions energy: -769.164 where: short stacking energy: -305.567 Base-Backbone interact. energy: -2.445 local terms energy: -338.030178 where: bonds (distance) C4'-P energy: -66.598 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -82.535 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1236.447448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.447448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.647448 (E_RNA) where: Base-Base interactions energy: -713.805 where: short stacking energy: -290.852 Base-Backbone interact. energy: -0.166 local terms energy: -331.676319 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -70.361 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1216.068754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.068754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.068754 (E_RNA) where: Base-Base interactions energy: -708.069 where: short stacking energy: -287.157 Base-Backbone interact. energy: -2.865 local terms energy: -316.134450 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -78.290 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1137.589496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.589496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.589496 (E_RNA) where: Base-Base interactions energy: -664.700 where: short stacking energy: -244.094 Base-Backbone interact. energy: -3.246 local terms energy: -280.643171 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1129.483198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.483198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.083198 (E_RNA) where: Base-Base interactions energy: -660.543 where: short stacking energy: -256.698 Base-Backbone interact. energy: 0.576 local terms energy: -275.117022 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -66.606 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -78.838 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1097.337654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.337654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.137654 (E_RNA) where: Base-Base interactions energy: -614.772 where: short stacking energy: -249.773 Base-Backbone interact. energy: -1.798 local terms energy: -293.567017 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1019.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.808186 (E_RNA) where: Base-Base interactions energy: -561.530 where: short stacking energy: -225.734 Base-Backbone interact. energy: -1.408 local terms energy: -263.869526 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -854.263294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.263294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.063294 (E_RNA) where: Base-Base interactions energy: -457.535 where: short stacking energy: -177.672 Base-Backbone interact. energy: -0.396 local terms energy: -245.132791 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1349.117228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.117228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.717228 (E_RNA) where: Base-Base interactions energy: -823.098 where: short stacking energy: -326.727 Base-Backbone interact. energy: -1.280 local terms energy: -330.339582 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1339.996546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.996546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.596546 (E_RNA) where: Base-Base interactions energy: -784.740 where: short stacking energy: -316.086 Base-Backbone interact. energy: -1.702 local terms energy: -359.153922 where: bonds (distance) C4'-P energy: -72.938 bonds (distance) P-C4' energy: -75.335 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -87.175 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1286.495364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.495364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.695364 (E_RNA) where: Base-Base interactions energy: -763.675 where: short stacking energy: -301.823 Base-Backbone interact. energy: 0.129 local terms energy: -332.149207 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -82.765 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1240.255459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.255459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.055459 (E_RNA) where: Base-Base interactions energy: -719.660 where: short stacking energy: -316.413 Base-Backbone interact. energy: 0.559 local terms energy: -333.954383 where: bonds (distance) C4'-P energy: -69.510 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -93.038 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1194.305949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.305949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.705949 (E_RNA) where: Base-Base interactions energy: -685.624 where: short stacking energy: -273.109 Base-Backbone interact. energy: 2.295 local terms energy: -318.376447 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -77.499 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1160.863686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.663686 (E_RNA) where: Base-Base interactions energy: -672.488 where: short stacking energy: -272.825 Base-Backbone interact. energy: -0.132 local terms energy: -301.042890 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1119.064124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.064124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.064124 (E_RNA) where: Base-Base interactions energy: -642.854 where: short stacking energy: -243.734 Base-Backbone interact. energy: -0.744 local terms energy: -286.465898 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1112.223952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.223952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.823952 (E_RNA) where: Base-Base interactions energy: -623.405 where: short stacking energy: -245.684 Base-Backbone interact. energy: -2.257 local terms energy: -301.161267 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1036.910685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.910685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.510685 (E_RNA) where: Base-Base interactions energy: -574.515 where: short stacking energy: -236.504 Base-Backbone interact. energy: -0.891 local terms energy: -267.104746 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -827.156283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.156283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.356283 (E_RNA) where: Base-Base interactions energy: -456.256 where: short stacking energy: -192.910 Base-Backbone interact. energy: -1.284 local terms energy: -223.815972 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1351.642891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.642891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.042891 (E_RNA) where: Base-Base interactions energy: -808.306 where: short stacking energy: -323.049 Base-Backbone interact. energy: -1.813 local terms energy: -348.923804 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -83.289 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1332.849548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.849548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.649548 (E_RNA) where: Base-Base interactions energy: -788.799 where: short stacking energy: -310.816 Base-Backbone interact. energy: 0.286 local terms energy: -357.136815 where: bonds (distance) C4'-P energy: -77.315 bonds (distance) P-C4' energy: -75.351 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1314.795710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.795710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.195710 (E_RNA) where: Base-Base interactions energy: -781.342 where: short stacking energy: -320.492 Base-Backbone interact. energy: 2.974 local terms energy: -343.828205 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1236.774753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.774753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.374753 (E_RNA) where: Base-Base interactions energy: -735.112 where: short stacking energy: -294.350 Base-Backbone interact. energy: -1.846 local terms energy: -305.416382 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -75.533 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1195.103659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.103659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.703659 (E_RNA) where: Base-Base interactions energy: -678.517 where: short stacking energy: -285.055 Base-Backbone interact. energy: -0.162 local terms energy: -322.024736 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1183.755640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.755640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.355640 (E_RNA) where: Base-Base interactions energy: -696.330 where: short stacking energy: -290.161 Base-Backbone interact. energy: -1.994 local terms energy: -291.031609 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1147.571679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.571679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.171679 (E_RNA) where: Base-Base interactions energy: -632.289 where: short stacking energy: -245.010 Base-Backbone interact. energy: -0.749 local terms energy: -320.134358 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1081.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.954772 (E_RNA) where: Base-Base interactions energy: -608.087 where: short stacking energy: -254.494 Base-Backbone interact. energy: -1.589 local terms energy: -279.279372 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1057.277290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.277290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.277290 (E_RNA) where: Base-Base interactions energy: -609.048 where: short stacking energy: -240.589 Base-Backbone interact. energy: 2.372 local terms energy: -261.600826 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -880.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.519374 (E_RNA) where: Base-Base interactions energy: -503.169 where: short stacking energy: -191.419 Base-Backbone interact. energy: 3.499 local terms energy: -223.849370 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1347.279546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.279546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.879546 (E_RNA) where: Base-Base interactions energy: -819.117 where: short stacking energy: -337.426 Base-Backbone interact. energy: -0.633 local terms energy: -333.129950 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -67.175 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -84.265 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1331.743471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.743471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.743471 (E_RNA) where: Base-Base interactions energy: -798.240 where: short stacking energy: -327.751 Base-Backbone interact. energy: -0.359 local terms energy: -344.144240 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -90.585 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1327.339887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.339887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.939887 (E_RNA) where: Base-Base interactions energy: -793.696 where: short stacking energy: -326.509 Base-Backbone interact. energy: 1.912 local terms energy: -341.155273 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -96.555 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1255.038830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.038830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.438830 (E_RNA) where: Base-Base interactions energy: -746.353 where: short stacking energy: -320.363 Base-Backbone interact. energy: -1.214 local terms energy: -323.871538 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -89.531 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1209.122010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.122010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.522010 (E_RNA) where: Base-Base interactions energy: -705.533 where: short stacking energy: -290.664 Base-Backbone interact. energy: -0.681 local terms energy: -310.308027 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -65.619 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1116.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.901353 (E_RNA) where: Base-Base interactions energy: -649.167 where: short stacking energy: -263.176 Base-Backbone interact. energy: 1.255 local terms energy: -279.989737 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1115.355728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.355728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.755728 (E_RNA) where: Base-Base interactions energy: -636.508 where: short stacking energy: -259.664 Base-Backbone interact. energy: 1.109 local terms energy: -287.357115 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1032.336654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.336654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.336654 (E_RNA) where: Base-Base interactions energy: -579.769 where: short stacking energy: -218.390 Base-Backbone interact. energy: -1.380 local terms energy: -262.187443 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1039.688337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.688337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.688337 (E_RNA) where: Base-Base interactions energy: -573.972 where: short stacking energy: -245.442 Base-Backbone interact. energy: -1.532 local terms energy: -275.183850 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -893.369281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.369281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.169281 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -186.054 Base-Backbone interact. energy: -0.850 local terms energy: -240.756445 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1333.765761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.765761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.165761 (E_RNA) where: Base-Base interactions energy: -801.544 where: short stacking energy: -320.747 Base-Backbone interact. energy: 2.193 local terms energy: -341.815346 where: bonds (distance) C4'-P energy: -72.899 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -87.067 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1288.543811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.543811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.743811 (E_RNA) where: Base-Base interactions energy: -762.795 where: short stacking energy: -292.169 Base-Backbone interact. energy: -0.949 local terms energy: -333.999538 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1301.847193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.847193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.847193 (E_RNA) where: Base-Base interactions energy: -768.840 where: short stacking energy: -318.170 Base-Backbone interact. energy: 0.035 local terms energy: -344.041512 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -69.352 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -48.329 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1240.436325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.436325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.036325 (E_RNA) where: Base-Base interactions energy: -734.690 where: short stacking energy: -304.623 Base-Backbone interact. energy: 1.504 local terms energy: -312.851047 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1216.032652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.032652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.232652 (E_RNA) where: Base-Base interactions energy: -702.887 where: short stacking energy: -279.058 Base-Backbone interact. energy: -2.654 local terms energy: -319.691543 where: bonds (distance) C4'-P energy: -67.788 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1141.184829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.184829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.984829 (E_RNA) where: Base-Base interactions energy: -655.940 where: short stacking energy: -274.768 Base-Backbone interact. energy: -0.531 local terms energy: -297.514229 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1097.778298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.778298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.778298 (E_RNA) where: Base-Base interactions energy: -607.606 where: short stacking energy: -249.905 Base-Backbone interact. energy: -1.264 local terms energy: -299.908529 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1102.991399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.991399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.391399 (E_RNA) where: Base-Base interactions energy: -617.519 where: short stacking energy: -257.803 Base-Backbone interact. energy: 0.459 local terms energy: -293.331614 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1036.308897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.308897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.908897 (E_RNA) where: Base-Base interactions energy: -586.650 where: short stacking energy: -231.211 Base-Backbone interact. energy: -0.354 local terms energy: -254.905156 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -890.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.124491 (E_RNA) where: Base-Base interactions energy: -493.526 where: short stacking energy: -196.032 Base-Backbone interact. energy: 0.507 local terms energy: -232.105146 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1337.876637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.876637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.276637 (E_RNA) where: Base-Base interactions energy: -785.620 where: short stacking energy: -326.349 Base-Backbone interact. energy: -1.710 local terms energy: -357.946141 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -51.335 tors. eta vs tors. theta energy: -91.416 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1313.570066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.570066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.970066 (E_RNA) where: Base-Base interactions energy: -805.831 where: short stacking energy: -328.235 Base-Backbone interact. energy: 3.303 local terms energy: -318.442273 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -85.960 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1271.720224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.720224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.120224 (E_RNA) where: Base-Base interactions energy: -753.062 where: short stacking energy: -305.519 Base-Backbone interact. energy: -2.386 local terms energy: -323.672309 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1273.448768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.448768 (E_RNA) where: Base-Base interactions energy: -763.466 where: short stacking energy: -308.651 Base-Backbone interact. energy: -2.048 local terms energy: -318.935357 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1243.739358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.739358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.739358 (E_RNA) where: Base-Base interactions energy: -739.448 where: short stacking energy: -301.915 Base-Backbone interact. energy: -0.917 local terms energy: -314.374493 where: bonds (distance) C4'-P energy: -65.558 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -82.026 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1152.269122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.269122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.869122 (E_RNA) where: Base-Base interactions energy: -633.053 where: short stacking energy: -260.746 Base-Backbone interact. energy: -0.591 local terms energy: -324.225928 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -69.989 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1104.398741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.398741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.998741 (E_RNA) where: Base-Base interactions energy: -611.688 where: short stacking energy: -265.831 Base-Backbone interact. energy: -1.070 local terms energy: -297.241198 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: -194.400 (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: 238 Temperature: 1.250000 Total energy: -1063.835579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.835579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.035579 (E_RNA) where: Base-Base interactions energy: -577.166 where: short stacking energy: -230.971 Base-Backbone interact. energy: -1.909 local terms energy: -302.960255 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1038.314138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.314138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.514138 (E_RNA) where: Base-Base interactions energy: -576.234 where: short stacking energy: -238.182 Base-Backbone interact. energy: 1.287 local terms energy: -272.567597 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -898.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.711766 (E_RNA) where: Base-Base interactions energy: -503.096 where: short stacking energy: -206.821 Base-Backbone interact. energy: -1.684 local terms energy: -229.932310 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1332.384794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.384794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.784794 (E_RNA) where: Base-Base interactions energy: -797.626 where: short stacking energy: -319.493 Base-Backbone interact. energy: -1.230 local terms energy: -340.928790 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -83.646 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1321.768775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.768775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.168775 (E_RNA) where: Base-Base interactions energy: -787.684 where: short stacking energy: -323.458 Base-Backbone interact. energy: -1.120 local terms energy: -340.364691 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -88.890 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1289.740997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.740997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.140997 (E_RNA) where: Base-Base interactions energy: -756.630 where: short stacking energy: -319.011 Base-Backbone interact. energy: -1.814 local terms energy: -338.696449 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -85.335 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1274.343318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.343318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.543318 (E_RNA) where: Base-Base interactions energy: -776.184 where: short stacking energy: -317.640 Base-Backbone interact. energy: -0.944 local terms energy: -306.414917 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -87.136 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1224.430039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.430039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.830039 (E_RNA) where: Base-Base interactions energy: -704.402 where: short stacking energy: -287.709 Base-Backbone interact. energy: -1.614 local terms energy: -325.813801 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -83.284 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1114.906002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.906002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.306002 (E_RNA) where: Base-Base interactions energy: -628.601 where: short stacking energy: -269.004 Base-Backbone interact. energy: -0.903 local terms energy: -292.802033 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1122.261181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.261181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.661181 (E_RNA) where: Base-Base interactions energy: -631.750 where: short stacking energy: -240.595 Base-Backbone interact. energy: 5.939 local terms energy: -303.849296 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1092.484051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.484051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.484051 (E_RNA) where: Base-Base interactions energy: -604.453 where: short stacking energy: -250.544 Base-Backbone interact. energy: -0.484 local terms energy: -298.546848 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1001.624972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.624972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.024972 (E_RNA) where: Base-Base interactions energy: -577.909 where: short stacking energy: -206.897 Base-Backbone interact. energy: 2.418 local terms energy: -233.533932 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -887.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.913638 (E_RNA) where: Base-Base interactions energy: -490.632 where: short stacking energy: -201.993 Base-Backbone interact. energy: 0.651 local terms energy: -226.932499 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1329.142479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.142479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.342479 (E_RNA) where: Base-Base interactions energy: -783.040 where: short stacking energy: -315.013 Base-Backbone interact. energy: -1.645 local terms energy: -353.657979 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -53.713 tors. eta vs tors. theta energy: -90.801 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1332.328393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.328393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.528393 (E_RNA) where: Base-Base interactions energy: -803.406 where: short stacking energy: -327.265 Base-Backbone interact. energy: -0.051 local terms energy: -338.072082 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -87.071 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1305.230745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.230745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.630745 (E_RNA) where: Base-Base interactions energy: -775.618 where: short stacking energy: -311.428 Base-Backbone interact. energy: -0.871 local terms energy: -336.141708 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -82.733 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1265.677175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.677175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.877175 (E_RNA) where: Base-Base interactions energy: -739.058 where: short stacking energy: -290.595 Base-Backbone interact. energy: -1.164 local terms energy: -334.655189 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -89.783 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1220.768109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.768109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.368109 (E_RNA) where: Base-Base interactions energy: -723.614 where: short stacking energy: -301.681 Base-Backbone interact. energy: 0.401 local terms energy: -312.154739 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1124.289733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.289733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.289733 (E_RNA) where: Base-Base interactions energy: -631.193 where: short stacking energy: -262.577 Base-Backbone interact. energy: -1.343 local terms energy: -302.753818 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1125.815870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.815870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.815870 (E_RNA) where: Base-Base interactions energy: -634.485 where: short stacking energy: -270.774 Base-Backbone interact. energy: -0.263 local terms energy: -302.067330 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1052.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.592717 (E_RNA) where: Base-Base interactions energy: -592.283 where: short stacking energy: -248.892 Base-Backbone interact. energy: -0.891 local terms energy: -270.418033 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -964.224860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.224860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.224860 (E_RNA) where: Base-Base interactions energy: -517.179 where: short stacking energy: -221.584 Base-Backbone interact. energy: -1.538 local terms energy: -274.507882 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1018.106872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.106872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.706872 (E_RNA) where: Base-Base interactions energy: -586.489 where: short stacking energy: -223.424 Base-Backbone interact. energy: -1.889 local terms energy: -244.328185 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1339.826324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.826324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.226324 (E_RNA) where: Base-Base interactions energy: -796.863 where: short stacking energy: -330.588 Base-Backbone interact. energy: 1.014 local terms energy: -351.378077 where: bonds (distance) C4'-P energy: -73.392 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -92.765 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1340.633282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.633282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.833282 (E_RNA) where: Base-Base interactions energy: -791.796 where: short stacking energy: -338.229 Base-Backbone interact. energy: -3.042 local terms energy: -354.995314 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -91.093 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1255.944151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.944151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.344151 (E_RNA) where: Base-Base interactions energy: -726.385 where: short stacking energy: -299.438 Base-Backbone interact. energy: -1.172 local terms energy: -335.787041 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1246.029834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.029834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.229834 (E_RNA) where: Base-Base interactions energy: -741.080 where: short stacking energy: -297.126 Base-Backbone interact. energy: -3.125 local terms energy: -311.024107 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -76.594 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1198.244907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.244907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.444907 (E_RNA) where: Base-Base interactions energy: -697.748 where: short stacking energy: -296.512 Base-Backbone interact. energy: 5.056 local terms energy: -314.752292 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -78.694 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1132.826680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.826680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.426680 (E_RNA) where: Base-Base interactions energy: -634.378 where: short stacking energy: -260.398 Base-Backbone interact. energy: 1.595 local terms energy: -314.643812 where: bonds (distance) C4'-P energy: -67.578 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1120.042550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.042550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.842550 (E_RNA) where: Base-Base interactions energy: -652.112 where: short stacking energy: -265.147 Base-Backbone interact. energy: -2.095 local terms energy: -278.635280 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1032.626774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.626774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.226774 (E_RNA) where: Base-Base interactions energy: -584.598 where: short stacking energy: -226.216 Base-Backbone interact. energy: -0.796 local terms energy: -252.832948 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -949.527441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.527441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.727441 (E_RNA) where: Base-Base interactions energy: -548.690 where: short stacking energy: -210.118 Base-Backbone interact. energy: 1.213 local terms energy: -238.250673 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1016.658595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.658595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.858595 (E_RNA) where: Base-Base interactions energy: -590.615 where: short stacking energy: -226.094 Base-Backbone interact. energy: 8.611 local terms energy: -252.855172 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1334.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.509686 (E_RNA) where: Base-Base interactions energy: -784.749 where: short stacking energy: -327.182 Base-Backbone interact. energy: -2.134 local terms energy: -356.626742 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -94.810 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1288.239590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.239590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.839590 (E_RNA) where: Base-Base interactions energy: -748.627 where: short stacking energy: -326.014 Base-Backbone interact. energy: 0.505 local terms energy: -345.717381 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -62.528 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1291.602480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.602480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.002480 (E_RNA) where: Base-Base interactions energy: -751.604 where: short stacking energy: -312.157 Base-Backbone interact. energy: 0.506 local terms energy: -347.904114 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -84.453 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1244.734931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.734931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.134931 (E_RNA) where: Base-Base interactions energy: -746.571 where: short stacking energy: -312.568 Base-Backbone interact. energy: -0.788 local terms energy: -304.774965 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -77.382 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1199.324887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.324887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.724887 (E_RNA) where: Base-Base interactions energy: -710.614 where: short stacking energy: -289.531 Base-Backbone interact. energy: -1.323 local terms energy: -303.788016 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1113.236294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.236294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.236294 (E_RNA) where: Base-Base interactions energy: -644.504 where: short stacking energy: -261.450 Base-Backbone interact. energy: 1.425 local terms energy: -281.157396 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1127.093241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.093241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.493241 (E_RNA) where: Base-Base interactions energy: -631.307 where: short stacking energy: -258.826 Base-Backbone interact. energy: 0.170 local terms energy: -303.356499 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1053.232609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.232609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.632609 (E_RNA) where: Base-Base interactions energy: -582.573 where: short stacking energy: -239.594 Base-Backbone interact. energy: -0.609 local terms energy: -277.450770 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1076.446364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.446364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.246364 (E_RNA) where: Base-Base interactions energy: -608.509 where: short stacking energy: -252.662 Base-Backbone interact. energy: -1.084 local terms energy: -279.652636 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -942.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.843705 (E_RNA) where: Base-Base interactions energy: -558.670 where: short stacking energy: -203.799 Base-Backbone interact. energy: 4.634 local terms energy: -222.807893 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1336.314020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.314020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.914020 (E_RNA) where: Base-Base interactions energy: -806.012 where: short stacking energy: -327.832 Base-Backbone interact. energy: -2.190 local terms energy: -333.711772 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1324.559305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.559305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.159305 (E_RNA) where: Base-Base interactions energy: -775.970 where: short stacking energy: -329.585 Base-Backbone interact. energy: -2.010 local terms energy: -352.179611 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1306.599245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.599245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.999245 (E_RNA) where: Base-Base interactions energy: -787.704 where: short stacking energy: -315.564 Base-Backbone interact. energy: 1.278 local terms energy: -327.573501 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -85.330 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1256.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.959396 (E_RNA) where: Base-Base interactions energy: -754.118 where: short stacking energy: -316.452 Base-Backbone interact. energy: -0.672 local terms energy: -309.169630 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1191.445412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.445412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.445412 (E_RNA) where: Base-Base interactions energy: -684.445 where: short stacking energy: -282.048 Base-Backbone interact. energy: -0.664 local terms energy: -317.336254 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1152.644930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.644930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.644930 (E_RNA) where: Base-Base interactions energy: -634.575 where: short stacking energy: -267.571 Base-Backbone interact. energy: -0.599 local terms energy: -328.470811 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -80.674 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1057.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.059953 (E_RNA) where: Base-Base interactions energy: -591.143 where: short stacking energy: -243.554 Base-Backbone interact. energy: -0.109 local terms energy: -278.807300 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1063.347927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.347927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.547927 (E_RNA) where: Base-Base interactions energy: -595.105 where: short stacking energy: -245.542 Base-Backbone interact. energy: -2.356 local terms energy: -275.086502 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1019.655901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.655901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.055901 (E_RNA) where: Base-Base interactions energy: -579.217 where: short stacking energy: -214.197 Base-Backbone interact. energy: -1.169 local terms energy: -246.669937 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -67.076 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -987.023629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.023629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.623629 (E_RNA) where: Base-Base interactions energy: -570.095 where: short stacking energy: -213.828 Base-Backbone interact. energy: 0.736 local terms energy: -241.263821 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1336.068494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.068494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.268494 (E_RNA) where: Base-Base interactions energy: -803.593 where: short stacking energy: -329.513 Base-Backbone interact. energy: -2.443 local terms energy: -339.232787 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -73.417 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -89.121 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1292.598794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.598794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.398794 (E_RNA) where: Base-Base interactions energy: -767.536 where: short stacking energy: -320.119 Base-Backbone interact. energy: -0.812 local terms energy: -337.051070 where: bonds (distance) C4'-P energy: -63.390 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1309.000760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.600760 (E_RNA) where: Base-Base interactions energy: -761.465 where: short stacking energy: -305.533 Base-Backbone interact. energy: -2.597 local terms energy: -350.538882 where: bonds (distance) C4'-P energy: -70.279 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -92.042 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1270.954748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.354748 (E_RNA) where: Base-Base interactions energy: -735.330 where: short stacking energy: -316.197 Base-Backbone interact. energy: -3.475 local terms energy: -339.549487 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -84.491 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1215.085012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.085012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.085012 (E_RNA) where: Base-Base interactions energy: -727.071 where: short stacking energy: -290.922 Base-Backbone interact. energy: -0.521 local terms energy: -298.492391 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1129.361273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.361273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.761273 (E_RNA) where: Base-Base interactions energy: -629.166 where: short stacking energy: -248.504 Base-Backbone interact. energy: -1.352 local terms energy: -306.243172 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1080.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.021417 (E_RNA) where: Base-Base interactions energy: -603.543 where: short stacking energy: -245.702 Base-Backbone interact. energy: 1.519 local terms energy: -292.997120 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1052.820492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.820492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.820492 (E_RNA) where: Base-Base interactions energy: -566.409 where: short stacking energy: -222.408 Base-Backbone interact. energy: -1.226 local terms energy: -296.185445 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1027.723792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.723792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.523792 (E_RNA) where: Base-Base interactions energy: -615.374 where: short stacking energy: -232.207 Base-Backbone interact. energy: 3.903 local terms energy: -229.052670 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -963.761448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.761448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.161448 (E_RNA) where: Base-Base interactions energy: -560.382 where: short stacking energy: -215.332 Base-Backbone interact. energy: -1.288 local terms energy: -227.490949 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1363.118894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.118894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.518894 (E_RNA) where: Base-Base interactions energy: -813.077 where: short stacking energy: -335.303 Base-Backbone interact. energy: -1.322 local terms energy: -356.119734 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -76.252 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -94.713 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1297.101105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.101105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.301105 (E_RNA) where: Base-Base interactions energy: -764.553 where: short stacking energy: -310.631 Base-Backbone interact. energy: -2.932 local terms energy: -338.816083 where: bonds (distance) C4'-P energy: -64.481 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1312.899729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.899729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.899729 (E_RNA) where: Base-Base interactions energy: -804.229 where: short stacking energy: -304.964 Base-Backbone interact. energy: -2.011 local terms energy: -317.659086 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1254.856317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.856317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.856317 (E_RNA) where: Base-Base interactions energy: -747.288 where: short stacking energy: -316.667 Base-Backbone interact. energy: -0.359 local terms energy: -318.209087 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1200.599013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.599013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.199013 (E_RNA) where: Base-Base interactions energy: -703.420 where: short stacking energy: -270.388 Base-Backbone interact. energy: -2.755 local terms energy: -300.023969 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1148.165292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.165292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.565292 (E_RNA) where: Base-Base interactions energy: -647.356 where: short stacking energy: -266.485 Base-Backbone interact. energy: -0.687 local terms energy: -307.521629 where: bonds (distance) C4'-P energy: -65.365 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1053.553706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.553706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.353706 (E_RNA) where: Base-Base interactions energy: -581.047 where: short stacking energy: -230.299 Base-Backbone interact. energy: -0.734 local terms energy: -284.571919 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1092.939806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.939806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.739806 (E_RNA) where: Base-Base interactions energy: -610.105 where: short stacking energy: -237.687 Base-Backbone interact. energy: -1.155 local terms energy: -294.480349 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1053.789747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.789747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.989747 (E_RNA) where: Base-Base interactions energy: -609.246 where: short stacking energy: -238.367 Base-Backbone interact. energy: 0.408 local terms energy: -254.151548 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -986.488276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.488276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.688276 (E_RNA) where: Base-Base interactions energy: -564.788 where: short stacking energy: -228.118 Base-Backbone interact. energy: -0.697 local terms energy: -239.202496 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1356.519620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.519620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.119620 (E_RNA) where: Base-Base interactions energy: -796.780 where: short stacking energy: -322.687 Base-Backbone interact. energy: -0.974 local terms energy: -364.365964 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -98.519 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1305.277006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.277006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.677006 (E_RNA) where: Base-Base interactions energy: -772.407 where: short stacking energy: -321.817 Base-Backbone interact. energy: -1.695 local terms energy: -338.575554 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -90.863 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1321.135694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.135694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.735695 (E_RNA) where: Base-Base interactions energy: -806.694 where: short stacking energy: -321.948 Base-Backbone interact. energy: 4.624 local terms energy: -324.664998 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -73.667 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -81.712 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1265.227655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.227655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.227655 (E_RNA) where: Base-Base interactions energy: -737.073 where: short stacking energy: -299.361 Base-Backbone interact. energy: -1.760 local terms energy: -337.395027 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1217.599384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.599384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.599384 (E_RNA) where: Base-Base interactions energy: -735.299 where: short stacking energy: -284.003 Base-Backbone interact. energy: 1.117 local terms energy: -294.417605 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1115.558043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.558043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.958043 (E_RNA) where: Base-Base interactions energy: -639.883 where: short stacking energy: -265.334 Base-Backbone interact. energy: -1.847 local terms energy: -281.227951 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1094.821903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.821903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.421903 (E_RNA) where: Base-Base interactions energy: -617.203 where: short stacking energy: -243.496 Base-Backbone interact. energy: 0.456 local terms energy: -283.674910 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1106.993665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.993665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.393665 (E_RNA) where: Base-Base interactions energy: -634.126 where: short stacking energy: -245.344 Base-Backbone interact. energy: -1.503 local terms energy: -278.764121 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -981.681661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.681661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.681661 (E_RNA) where: Base-Base interactions energy: -571.392 where: short stacking energy: -218.092 Base-Backbone interact. energy: -4.234 local terms energy: -235.055712 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1015.203740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.203740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.403740 (E_RNA) where: Base-Base interactions energy: -592.881 where: short stacking energy: -230.908 Base-Backbone interact. energy: -2.128 local terms energy: -229.394067 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1348.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.199958 (E_RNA) where: Base-Base interactions energy: -805.496 where: short stacking energy: -324.786 Base-Backbone interact. energy: -1.787 local terms energy: -348.917153 where: bonds (distance) C4'-P energy: -68.077 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -94.307 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1324.017378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.017378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.417378 (E_RNA) where: Base-Base interactions energy: -776.219 where: short stacking energy: -329.256 Base-Backbone interact. energy: -1.424 local terms energy: -353.774184 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -76.437 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -96.610 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1278.412833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.412833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.612833 (E_RNA) where: Base-Base interactions energy: -744.539 where: short stacking energy: -309.805 Base-Backbone interact. energy: -2.677 local terms energy: -349.397000 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -69.817 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1249.277635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.277635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.677635 (E_RNA) where: Base-Base interactions energy: -745.272 where: short stacking energy: -291.114 Base-Backbone interact. energy: 1.453 local terms energy: -321.858212 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1229.421050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.421050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.221050 (E_RNA) where: Base-Base interactions energy: -710.389 where: short stacking energy: -298.442 Base-Backbone interact. energy: -0.296 local terms energy: -331.535443 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1128.059830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.059830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.659830 (E_RNA) where: Base-Base interactions energy: -653.583 where: short stacking energy: -264.488 Base-Backbone interact. energy: -1.022 local terms energy: -279.055451 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1084.838643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.838643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.238643 (E_RNA) where: Base-Base interactions energy: -626.484 where: short stacking energy: -277.929 Base-Backbone interact. energy: -0.216 local terms energy: -265.539076 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1126.043035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.043035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.243035 (E_RNA) where: Base-Base interactions energy: -648.322 where: short stacking energy: -273.943 Base-Backbone interact. energy: -1.051 local terms energy: -285.869655 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -993.276363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.276363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.676363 (E_RNA) where: Base-Base interactions energy: -556.894 where: short stacking energy: -209.996 Base-Backbone interact. energy: -1.624 local terms energy: -251.158432 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1034.339736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.339736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.139736 (E_RNA) where: Base-Base interactions energy: -591.097 where: short stacking energy: -241.044 Base-Backbone interact. energy: 0.296 local terms energy: -256.338683 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1359.568869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.568869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.968869 (E_RNA) where: Base-Base interactions energy: -792.768 where: short stacking energy: -332.827 Base-Backbone interact. energy: -1.075 local terms energy: -373.126278 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -57.584 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1338.220057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.220057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.820057 (E_RNA) where: Base-Base interactions energy: -800.056 where: short stacking energy: -328.462 Base-Backbone interact. energy: -2.165 local terms energy: -341.599223 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -74.670 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -92.994 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1251.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.660372 (E_RNA) where: Base-Base interactions energy: -735.664 where: short stacking energy: -294.739 Base-Backbone interact. energy: -1.444 local terms energy: -325.553122 where: bonds (distance) C4'-P energy: -66.696 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1239.041807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.041807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.841807 (E_RNA) where: Base-Base interactions energy: -743.961 where: short stacking energy: -302.453 Base-Backbone interact. energy: -1.145 local terms energy: -306.736456 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1208.939383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.939383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.339383 (E_RNA) where: Base-Base interactions energy: -688.444 where: short stacking energy: -282.478 Base-Backbone interact. energy: -2.084 local terms energy: -325.810609 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -88.011 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1213.355113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.355113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.755113 (E_RNA) where: Base-Base interactions energy: -699.767 where: short stacking energy: -292.680 Base-Backbone interact. energy: -0.017 local terms energy: -320.971020 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -81.149 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1124.015234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.015234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.015234 (E_RNA) where: Base-Base interactions energy: -653.618 where: short stacking energy: -261.889 Base-Backbone interact. energy: -1.402 local terms energy: -279.994823 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1057.301929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.301929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.101929 (E_RNA) where: Base-Base interactions energy: -613.566 where: short stacking energy: -249.663 Base-Backbone interact. energy: -2.849 local terms energy: -253.687068 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1041.386439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.386439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.386439 (E_RNA) where: Base-Base interactions energy: -598.280 where: short stacking energy: -220.523 Base-Backbone interact. energy: -1.056 local terms energy: -262.050329 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -942.402687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.402687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.402687 (E_RNA) where: Base-Base interactions energy: -539.786 where: short stacking energy: -196.278 Base-Backbone interact. energy: -1.805 local terms energy: -220.812134 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1355.715281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.715281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.515281 (E_RNA) where: Base-Base interactions energy: -808.860 where: short stacking energy: -331.205 Base-Backbone interact. energy: -1.270 local terms energy: -358.385140 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -96.331 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1347.746315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.746315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.146315 (E_RNA) where: Base-Base interactions energy: -796.721 where: short stacking energy: -336.585 Base-Backbone interact. energy: -2.368 local terms energy: -356.057115 where: bonds (distance) C4'-P energy: -67.098 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -97.057 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1268.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.334919 (E_RNA) where: Base-Base interactions energy: -731.214 where: short stacking energy: -310.187 Base-Backbone interact. energy: -0.524 local terms energy: -351.596362 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -91.570 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1228.350036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.350036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.950036 (E_RNA) where: Base-Base interactions energy: -714.970 where: short stacking energy: -262.753 Base-Backbone interact. energy: -0.355 local terms energy: -318.624521 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1224.662955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.662955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.462955 (E_RNA) where: Base-Base interactions energy: -712.254 where: short stacking energy: -283.068 Base-Backbone interact. energy: -3.097 local terms energy: -322.111914 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1207.761982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.761982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.161982 (E_RNA) where: Base-Base interactions energy: -713.403 where: short stacking energy: -303.133 Base-Backbone interact. energy: -2.299 local terms energy: -299.459895 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1126.408110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.408110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.808110 (E_RNA) where: Base-Base interactions energy: -648.950 where: short stacking energy: -268.835 Base-Backbone interact. energy: -0.874 local terms energy: -283.983856 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1055.350142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.350142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.550142 (E_RNA) where: Base-Base interactions energy: -598.191 where: short stacking energy: -249.403 Base-Backbone interact. energy: -1.791 local terms energy: -273.567917 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1040.112045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.512045 (E_RNA) where: Base-Base interactions energy: -577.449 where: short stacking energy: -234.361 Base-Backbone interact. energy: -0.888 local terms energy: -269.175315 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -962.563403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.563403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.363403 (E_RNA) where: Base-Base interactions energy: -557.579 where: short stacking energy: -210.712 Base-Backbone interact. energy: 2.989 local terms energy: -229.773835 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1363.558978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.558978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.958978 (E_RNA) where: Base-Base interactions energy: -812.388 where: short stacking energy: -328.515 Base-Backbone interact. energy: -0.477 local terms energy: -358.094277 where: bonds (distance) C4'-P energy: -72.003 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -78.810 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -89.914 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1335.907564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.907564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.307564 (E_RNA) where: Base-Base interactions energy: -787.930 where: short stacking energy: -307.455 Base-Backbone interact. energy: -1.659 local terms energy: -353.719154 where: bonds (distance) C4'-P energy: -76.276 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -77.193 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1267.782897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.782897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.382897 (E_RNA) where: Base-Base interactions energy: -745.862 where: short stacking energy: -308.977 Base-Backbone interact. energy: -1.735 local terms energy: -334.786405 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -76.095 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1212.017647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.017647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.417647 (E_RNA) where: Base-Base interactions energy: -699.704 where: short stacking energy: -299.511 Base-Backbone interact. energy: 4.874 local terms energy: -324.588008 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -78.232 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -80.182 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1198.083031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.083031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.683031 (E_RNA) where: Base-Base interactions energy: -705.344 where: short stacking energy: -278.935 Base-Backbone interact. energy: 2.010 local terms energy: -300.348926 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1213.258926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.258926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.058926 (E_RNA) where: Base-Base interactions energy: -718.627 where: short stacking energy: -281.117 Base-Backbone interact. energy: -0.184 local terms energy: -307.247921 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -78.295 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1095.631664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.631664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.031664 (E_RNA) where: Base-Base interactions energy: -617.547 where: short stacking energy: -248.555 Base-Backbone interact. energy: -1.098 local terms energy: -284.387561 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -79.473 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1058.495015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.495015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.295015 (E_RNA) where: Base-Base interactions energy: -592.562 where: short stacking energy: -245.917 Base-Backbone interact. energy: 0.767 local terms energy: -279.500395 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -969.589553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.589553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.389553 (E_RNA) where: Base-Base interactions energy: -561.615 where: short stacking energy: -216.806 Base-Backbone interact. energy: 1.132 local terms energy: -239.906980 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1009.274448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.274448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.674448 (E_RNA) where: Base-Base interactions energy: -562.960 where: short stacking energy: -223.247 Base-Backbone interact. energy: -0.788 local terms energy: -252.927161 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1358.107664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.107664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.307664 (E_RNA) where: Base-Base interactions energy: -804.949 where: short stacking energy: -341.091 Base-Backbone interact. energy: 0.376 local terms energy: -362.734368 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -96.430 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1350.720835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.720835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.120835 (E_RNA) where: Base-Base interactions energy: -809.730 where: short stacking energy: -328.859 Base-Backbone interact. energy: -2.545 local terms energy: -345.845919 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1260.941637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.941637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.741637 (E_RNA) where: Base-Base interactions energy: -744.201 where: short stacking energy: -304.605 Base-Backbone interact. energy: -1.200 local terms energy: -328.340674 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -58.011 tors. eta vs tors. theta energy: -85.506 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1228.376420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.376420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.776420 (E_RNA) where: Base-Base interactions energy: -707.687 where: short stacking energy: -316.568 Base-Backbone interact. energy: -1.591 local terms energy: -326.497975 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1219.539555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.539555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.739555 (E_RNA) where: Base-Base interactions energy: -707.464 where: short stacking energy: -303.679 Base-Backbone interact. energy: -1.462 local terms energy: -319.813674 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1162.526458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.526458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.126458 (E_RNA) where: Base-Base interactions energy: -666.419 where: short stacking energy: -264.274 Base-Backbone interact. energy: -1.283 local terms energy: -300.424726 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1103.911722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.911722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.711722 (E_RNA) where: Base-Base interactions energy: -623.409 where: short stacking energy: -262.170 Base-Backbone interact. energy: -0.725 local terms energy: -292.577406 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1057.996217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.996217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.596217 (E_RNA) where: Base-Base interactions energy: -611.353 where: short stacking energy: -241.279 Base-Backbone interact. energy: 1.121 local terms energy: -253.364966 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1032.182938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.182938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.382938 (E_RNA) where: Base-Base interactions energy: -583.052 where: short stacking energy: -225.147 Base-Backbone interact. energy: 1.594 local terms energy: -268.925218 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1034.903950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.903950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.103950 (E_RNA) where: Base-Base interactions energy: -601.234 where: short stacking energy: -237.626 Base-Backbone interact. energy: -1.925 local terms energy: -240.944981 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1361.462580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.462580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.062580 (E_RNA) where: Base-Base interactions energy: -827.164 where: short stacking energy: -343.767 Base-Backbone interact. energy: -1.115 local terms energy: -338.783782 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -70.216 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -93.342 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1327.417374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.417374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.017374 (E_RNA) where: Base-Base interactions energy: -785.923 where: short stacking energy: -315.832 Base-Backbone interact. energy: -4.074 local terms energy: -343.020650 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -75.153 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1241.743576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.743576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.343576 (E_RNA) where: Base-Base interactions energy: -715.907 where: short stacking energy: -318.162 Base-Backbone interact. energy: -0.167 local terms energy: -331.268847 where: bonds (distance) C4'-P energy: -65.497 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -96.663 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1272.393870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.393870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.593870 (E_RNA) where: Base-Base interactions energy: -764.235 where: short stacking energy: -306.393 Base-Backbone interact. energy: -2.663 local terms energy: -323.696269 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -81.594 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1210.424563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.424563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.824563 (E_RNA) where: Base-Base interactions energy: -713.822 where: short stacking energy: -295.793 Base-Backbone interact. energy: -1.624 local terms energy: -302.379190 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1180.832156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.832156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.832156 (E_RNA) where: Base-Base interactions energy: -692.437 where: short stacking energy: -270.462 Base-Backbone interact. energy: -1.027 local terms energy: -298.367576 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1140.007579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.007579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.407579 (E_RNA) where: Base-Base interactions energy: -650.635 where: short stacking energy: -248.125 Base-Backbone interact. energy: -1.370 local terms energy: -295.402182 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1099.295825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.295825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.695825 (E_RNA) where: Base-Base interactions energy: -620.780 where: short stacking energy: -253.383 Base-Backbone interact. energy: -1.540 local terms energy: -284.375488 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1023.030382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.030382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.430382 (E_RNA) where: Base-Base interactions energy: -564.989 where: short stacking energy: -210.525 Base-Backbone interact. energy: 2.276 local terms energy: -267.717607 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1008.633595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.633595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.833595 (E_RNA) where: Base-Base interactions energy: -574.597 where: short stacking energy: -212.729 Base-Backbone interact. energy: -1.242 local terms energy: -241.995306 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1352.257548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.257548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.657548 (E_RNA) where: Base-Base interactions energy: -802.916 where: short stacking energy: -320.652 Base-Backbone interact. energy: -3.286 local terms energy: -353.455324 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -56.600 tors. eta vs tors. theta energy: -94.108 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1345.123480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.323480 (E_RNA) where: Base-Base interactions energy: -820.794 where: short stacking energy: -328.415 Base-Backbone interact. energy: -3.446 local terms energy: -330.084192 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -89.043 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1240.399362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.399362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.599362 (E_RNA) where: Base-Base interactions energy: -718.925 where: short stacking energy: -293.947 Base-Backbone interact. energy: -0.540 local terms energy: -330.133996 where: bonds (distance) C4'-P energy: -68.927 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1231.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.014914 (E_RNA) where: Base-Base interactions energy: -694.217 where: short stacking energy: -305.579 Base-Backbone interact. energy: -1.068 local terms energy: -350.729624 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -92.396 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1233.895924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.895924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.495924 (E_RNA) where: Base-Base interactions energy: -710.645 where: short stacking energy: -306.603 Base-Backbone interact. energy: -2.122 local terms energy: -326.729393 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -74.375 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -83.871 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1172.365795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.365795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.365795 (E_RNA) where: Base-Base interactions energy: -684.532 where: short stacking energy: -266.818 Base-Backbone interact. energy: 2.957 local terms energy: -301.790879 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1140.473087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.473087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.873087 (E_RNA) where: Base-Base interactions energy: -659.353 where: short stacking energy: -274.464 Base-Backbone interact. energy: 1.314 local terms energy: -289.834134 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1063.645766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.645766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.245766 (E_RNA) where: Base-Base interactions energy: -597.815 where: short stacking energy: -239.542 Base-Backbone interact. energy: -1.418 local terms energy: -270.013369 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -994.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.825812 (E_RNA) where: Base-Base interactions energy: -544.519 where: short stacking energy: -224.816 Base-Backbone interact. energy: -0.923 local terms energy: -260.383255 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1002.103836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.103836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.503836 (E_RNA) where: Base-Base interactions energy: -555.341 where: short stacking energy: -224.602 Base-Backbone interact. energy: -0.393 local terms energy: -253.770497 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1348.997082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.997082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.597082 (E_RNA) where: Base-Base interactions energy: -796.222 where: short stacking energy: -332.909 Base-Backbone interact. energy: -4.828 local terms energy: -353.547213 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -76.143 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -93.310 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1350.796403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.796403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.396403 (E_RNA) where: Base-Base interactions energy: -811.372 where: short stacking energy: -319.323 Base-Backbone interact. energy: -1.880 local terms energy: -343.143587 where: bonds (distance) C4'-P energy: -62.347 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -92.978 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1237.467775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.467775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.867775 (E_RNA) where: Base-Base interactions energy: -715.688 where: short stacking energy: -303.035 Base-Backbone interact. energy: -1.104 local terms energy: -328.076298 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1218.069641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.069641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.469641 (E_RNA) where: Base-Base interactions energy: -720.580 where: short stacking energy: -297.169 Base-Backbone interact. energy: -0.742 local terms energy: -313.147562 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -69.154 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1211.894591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.894591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.894591 (E_RNA) where: Base-Base interactions energy: -703.265 where: short stacking energy: -294.041 Base-Backbone interact. energy: -0.389 local terms energy: -319.240055 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1161.843513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.843513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.043513 (E_RNA) where: Base-Base interactions energy: -684.863 where: short stacking energy: -276.023 Base-Backbone interact. energy: -1.536 local terms energy: -284.644259 where: bonds (distance) C4'-P energy: -61.507 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1108.989500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.989500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.189500 (E_RNA) where: Base-Base interactions energy: -639.915 where: short stacking energy: -252.205 Base-Backbone interact. energy: -0.735 local terms energy: -277.538879 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1081.109957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.109957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.909957 (E_RNA) where: Base-Base interactions energy: -606.309 where: short stacking energy: -241.089 Base-Backbone interact. energy: -0.874 local terms energy: -286.727280 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -985.001630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.001630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.001630 (E_RNA) where: Base-Base interactions energy: -553.249 where: short stacking energy: -201.309 Base-Backbone interact. energy: 0.833 local terms energy: -243.585316 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -973.765088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.765088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.765088 (E_RNA) where: Base-Base interactions energy: -550.668 where: short stacking energy: -228.193 Base-Backbone interact. energy: 2.981 local terms energy: -246.077587 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1359.120025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.120025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.520025 (E_RNA) where: Base-Base interactions energy: -803.837 where: short stacking energy: -323.103 Base-Backbone interact. energy: -0.181 local terms energy: -362.501434 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -76.915 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -95.193 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1334.019803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.019803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.619803 (E_RNA) where: Base-Base interactions energy: -798.003 where: short stacking energy: -312.712 Base-Backbone interact. energy: -0.809 local terms energy: -340.808058 where: bonds (distance) C4'-P energy: -72.018 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -84.526 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1238.243096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.643096 (E_RNA) where: Base-Base interactions energy: -704.795 where: short stacking energy: -291.696 Base-Backbone interact. energy: 0.134 local terms energy: -340.981634 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -73.941 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -83.982 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1240.112252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.112252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.112252 (E_RNA) where: Base-Base interactions energy: -726.651 where: short stacking energy: -293.023 Base-Backbone interact. energy: -0.439 local terms energy: -333.021920 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -87.038 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1223.776230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.776230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.376230 (E_RNA) where: Base-Base interactions energy: -717.513 where: short stacking energy: -295.789 Base-Backbone interact. energy: -1.461 local terms energy: -310.402287 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -82.036 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1152.215039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.215039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.615039 (E_RNA) where: Base-Base interactions energy: -665.008 where: short stacking energy: -271.677 Base-Backbone interact. energy: -1.251 local terms energy: -293.356027 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1126.722376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.722376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.922376 (E_RNA) where: Base-Base interactions energy: -652.837 where: short stacking energy: -260.709 Base-Backbone interact. energy: 2.081 local terms energy: -285.166299 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1052.133526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.133526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.533526 (E_RNA) where: Base-Base interactions energy: -607.174 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.443 local terms energy: -251.916986 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1049.216731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.216731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.816731 (E_RNA) where: Base-Base interactions energy: -587.302 where: short stacking energy: -243.009 Base-Backbone interact. energy: 1.516 local terms energy: -278.031160 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -938.790034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.790034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.590034 (E_RNA) where: Base-Base interactions energy: -542.235 where: short stacking energy: -198.232 Base-Backbone interact. energy: 0.194 local terms energy: -227.548860 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1361.648911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.648911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.248911 (E_RNA) where: Base-Base interactions energy: -801.073 where: short stacking energy: -351.452 Base-Backbone interact. energy: -2.145 local terms energy: -364.031838 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -102.922 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1333.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.892329 (E_RNA) where: Base-Base interactions energy: -796.724 where: short stacking energy: -311.358 Base-Backbone interact. energy: 0.330 local terms energy: -344.498401 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1268.228159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.228159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.828159 (E_RNA) where: Base-Base interactions energy: -736.978 where: short stacking energy: -308.334 Base-Backbone interact. energy: -3.605 local terms energy: -333.245256 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1206.630364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.630364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.030364 (E_RNA) where: Base-Base interactions energy: -689.894 where: short stacking energy: -287.196 Base-Backbone interact. energy: 1.730 local terms energy: -325.866212 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1189.997441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.997441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.397441 (E_RNA) where: Base-Base interactions energy: -674.063 where: short stacking energy: -276.309 Base-Backbone interact. energy: -2.111 local terms energy: -321.224192 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1123.747210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.747210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.747210 (E_RNA) where: Base-Base interactions energy: -665.069 where: short stacking energy: -267.623 Base-Backbone interact. energy: -2.257 local terms energy: -267.420882 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1178.490911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.490911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.890911 (E_RNA) where: Base-Base interactions energy: -679.941 where: short stacking energy: -274.057 Base-Backbone interact. energy: 1.283 local terms energy: -307.232789 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1042.262466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.262466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.262466 (E_RNA) where: Base-Base interactions energy: -580.237 where: short stacking energy: -247.928 Base-Backbone interact. energy: 0.225 local terms energy: -273.249830 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1051.101397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.101397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.901397 (E_RNA) where: Base-Base interactions energy: -586.547 where: short stacking energy: -241.314 Base-Backbone interact. energy: -1.834 local terms energy: -275.519959 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -888.663003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.663003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.063003 (E_RNA) where: Base-Base interactions energy: -494.971 where: short stacking energy: -199.141 Base-Backbone interact. energy: -1.434 local terms energy: -217.657622 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1358.674137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.674137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.274137 (E_RNA) where: Base-Base interactions energy: -796.978 where: short stacking energy: -327.352 Base-Backbone interact. energy: -2.458 local terms energy: -364.839051 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -72.305 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -101.688 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1345.059846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.059846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.659846 (E_RNA) where: Base-Base interactions energy: -809.258 where: short stacking energy: -319.492 Base-Backbone interact. energy: -0.847 local terms energy: -340.555400 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -67.387 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -92.272 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1275.653757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.653757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.253757 (E_RNA) where: Base-Base interactions energy: -730.348 where: short stacking energy: -308.865 Base-Backbone interact. energy: -1.677 local terms energy: -349.228146 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -98.440 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1251.170011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.170011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.370011 (E_RNA) where: Base-Base interactions energy: -754.510 where: short stacking energy: -304.153 Base-Backbone interact. energy: 0.663 local terms energy: -306.522802 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1188.692135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.692135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.292135 (E_RNA) where: Base-Base interactions energy: -680.455 where: short stacking energy: -274.914 Base-Backbone interact. energy: -1.282 local terms energy: -312.554368 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1148.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.015972 (E_RNA) where: Base-Base interactions energy: -686.382 where: short stacking energy: -263.351 Base-Backbone interact. energy: 3.979 local terms energy: -275.613087 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1129.115326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.115326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.715326 (E_RNA) where: Base-Base interactions energy: -657.886 where: short stacking energy: -264.323 Base-Backbone interact. energy: 0.476 local terms energy: -277.304842 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1064.417296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.417296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.617296 (E_RNA) where: Base-Base interactions energy: -598.764 where: short stacking energy: -235.481 Base-Backbone interact. energy: -1.128 local terms energy: -273.725279 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1020.731824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.731824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.931824 (E_RNA) where: Base-Base interactions energy: -565.320 where: short stacking energy: -209.306 Base-Backbone interact. energy: 1.328 local terms energy: -265.939023 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -924.441982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.441982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.441982 (E_RNA) where: Base-Base interactions energy: -516.793 where: short stacking energy: -195.585 Base-Backbone interact. energy: 1.068 local terms energy: -228.716399 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1362.837061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.837061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.237061 (E_RNA) where: Base-Base interactions energy: -820.870 where: short stacking energy: -322.858 Base-Backbone interact. energy: -0.597 local terms energy: -348.769921 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1332.566729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.566729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.966729 (E_RNA) where: Base-Base interactions energy: -789.187 where: short stacking energy: -332.346 Base-Backbone interact. energy: -1.322 local terms energy: -349.457642 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -99.031 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1289.182690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.182690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.382690 (E_RNA) where: Base-Base interactions energy: -756.207 where: short stacking energy: -299.804 Base-Backbone interact. energy: -2.849 local terms energy: -339.326142 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1207.036985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.036985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.036985 (E_RNA) where: Base-Base interactions energy: -700.079 where: short stacking energy: -292.386 Base-Backbone interact. energy: -2.208 local terms energy: -315.750342 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1221.580322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.580322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.980322 (E_RNA) where: Base-Base interactions energy: -704.483 where: short stacking energy: -285.347 Base-Backbone interact. energy: -2.391 local terms energy: -322.106060 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1165.852068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.852068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.652068 (E_RNA) where: Base-Base interactions energy: -688.258 where: short stacking energy: -270.284 Base-Backbone interact. energy: 2.271 local terms energy: -292.665430 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1132.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.800190 (E_RNA) where: Base-Base interactions energy: -648.384 where: short stacking energy: -263.437 Base-Backbone interact. energy: 1.541 local terms energy: -297.957145 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1086.082344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.082344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.682344 (E_RNA) where: Base-Base interactions energy: -635.369 where: short stacking energy: -253.491 Base-Backbone interact. energy: -0.706 local terms energy: -264.607251 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1008.798414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.798414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.798414 (E_RNA) where: Base-Base interactions energy: -563.624 where: short stacking energy: -215.777 Base-Backbone interact. energy: 1.471 local terms energy: -257.645931 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1014.396455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.396455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.396455 (E_RNA) where: Base-Base interactions energy: -563.718 where: short stacking energy: -222.099 Base-Backbone interact. energy: 3.287 local terms energy: -264.964614 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1354.558971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.558971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.158971 (E_RNA) where: Base-Base interactions energy: -803.432 where: short stacking energy: -315.016 Base-Backbone interact. energy: -2.342 local terms energy: -354.384908 where: bonds (distance) C4'-P energy: -70.995 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -84.801 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1320.329808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.329808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.929808 (E_RNA) where: Base-Base interactions energy: -797.028 where: short stacking energy: -338.779 Base-Backbone interact. energy: -2.468 local terms energy: -326.433181 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -73.361 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -88.823 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1331.471063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.471063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.471063 (E_RNA) where: Base-Base interactions energy: -794.372 where: short stacking energy: -326.573 Base-Backbone interact. energy: -2.198 local terms energy: -345.900952 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1244.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.147782 (E_RNA) where: Base-Base interactions energy: -719.930 where: short stacking energy: -298.843 Base-Backbone interact. energy: -0.923 local terms energy: -331.294573 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -61.833 tors. eta vs tors. theta energy: -85.257 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1180.395679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.395679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.995679 (E_RNA) where: Base-Base interactions energy: -662.441 where: short stacking energy: -281.448 Base-Backbone interact. energy: -1.060 local terms energy: -322.494329 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1179.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.202490 (E_RNA) where: Base-Base interactions energy: -691.752 where: short stacking energy: -275.518 Base-Backbone interact. energy: -0.446 local terms energy: -293.004061 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -75.358 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1129.728519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.728519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.928519 (E_RNA) where: Base-Base interactions energy: -645.804 where: short stacking energy: -259.283 Base-Backbone interact. energy: -2.251 local terms energy: -290.873924 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -69.152 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1061.363239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.363239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.763239 (E_RNA) where: Base-Base interactions energy: -606.724 where: short stacking energy: -230.166 Base-Backbone interact. energy: -1.206 local terms energy: -260.833143 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -990.811644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.811644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.211644 (E_RNA) where: Base-Base interactions energy: -548.257 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.344 local terms energy: -249.610670 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1018.072644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.072644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.072644 (E_RNA) where: Base-Base interactions energy: -559.129 where: short stacking energy: -215.443 Base-Backbone interact. energy: -0.073 local terms energy: -269.870035 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1361.039429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.039429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.439429 (E_RNA) where: Base-Base interactions energy: -807.444 where: short stacking energy: -312.243 Base-Backbone interact. energy: -1.794 local terms energy: -359.201776 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -58.102 tors. eta vs tors. theta energy: -89.669 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1339.817004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.817004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.217004 (E_RNA) where: Base-Base interactions energy: -787.359 where: short stacking energy: -318.197 Base-Backbone interact. energy: -3.909 local terms energy: -355.948524 where: bonds (distance) C4'-P energy: -70.441 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -95.435 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1302.817402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.817402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.217402 (E_RNA) where: Base-Base interactions energy: -776.965 where: short stacking energy: -311.973 Base-Backbone interact. energy: 3.112 local terms energy: -336.364880 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -95.252 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1216.949395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.949395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.149395 (E_RNA) where: Base-Base interactions energy: -704.468 where: short stacking energy: -301.993 Base-Backbone interact. energy: -1.123 local terms energy: -320.558738 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1201.411477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.411477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.411477 (E_RNA) where: Base-Base interactions energy: -689.514 where: short stacking energy: -291.437 Base-Backbone interact. energy: -1.350 local terms energy: -321.547845 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -72.454 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1157.512840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.512840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.712840 (E_RNA) where: Base-Base interactions energy: -681.360 where: short stacking energy: -283.445 Base-Backbone interact. energy: 12.046 local terms energy: -297.398368 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1110.527703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.527703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.727703 (E_RNA) where: Base-Base interactions energy: -637.272 where: short stacking energy: -238.256 Base-Backbone interact. energy: 0.134 local terms energy: -282.590289 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1104.353432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.353432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.153432 (E_RNA) where: Base-Base interactions energy: -608.637 where: short stacking energy: -241.377 Base-Backbone interact. energy: -2.383 local terms energy: -306.133611 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1016.426064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.426064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.026064 (E_RNA) where: Base-Base interactions energy: -577.324 where: short stacking energy: -229.040 Base-Backbone interact. energy: 2.832 local terms energy: -256.534767 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -962.136551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.136551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.536551 (E_RNA) where: Base-Base interactions energy: -546.410 where: short stacking energy: -197.374 Base-Backbone interact. energy: -2.297 local terms energy: -220.829612 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1341.853225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.853225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.053225 (E_RNA) where: Base-Base interactions energy: -791.315 where: short stacking energy: -330.185 Base-Backbone interact. energy: -2.240 local terms energy: -357.497656 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -92.403 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1314.795716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.795716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.395716 (E_RNA) where: Base-Base interactions energy: -773.212 where: short stacking energy: -315.489 Base-Backbone interact. energy: -2.575 local terms energy: -344.608842 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -89.114 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1306.086268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.086268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.086268 (E_RNA) where: Base-Base interactions energy: -784.737 where: short stacking energy: -306.477 Base-Backbone interact. energy: -0.291 local terms energy: -332.058000 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1221.615307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.615307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.815307 (E_RNA) where: Base-Base interactions energy: -698.194 where: short stacking energy: -287.751 Base-Backbone interact. energy: 0.366 local terms energy: -332.987746 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -71.720 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1199.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.125550 (E_RNA) where: Base-Base interactions energy: -722.291 where: short stacking energy: -286.145 Base-Backbone interact. energy: -0.930 local terms energy: -286.904872 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1185.292400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.292400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.892400 (E_RNA) where: Base-Base interactions energy: -733.823 where: short stacking energy: -269.679 Base-Backbone interact. energy: 0.792 local terms energy: -266.861435 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -71.284 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1113.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.108200 (E_RNA) where: Base-Base interactions energy: -635.259 where: short stacking energy: -255.314 Base-Backbone interact. energy: 1.998 local terms energy: -294.846697 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1087.093539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.093539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.293539 (E_RNA) where: Base-Base interactions energy: -583.401 where: short stacking energy: -246.279 Base-Backbone interact. energy: -1.737 local terms energy: -311.155720 where: bonds (distance) C4'-P energy: -65.883 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1073.931889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.131889 (E_RNA) where: Base-Base interactions energy: -613.536 where: short stacking energy: -248.215 Base-Backbone interact. energy: 2.412 local terms energy: -272.007755 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -976.378605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.378605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.578605 (E_RNA) where: Base-Base interactions energy: -544.990 where: short stacking energy: -217.675 Base-Backbone interact. energy: 0.838 local terms energy: -241.427059 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1361.145153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.145153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.545153 (E_RNA) where: Base-Base interactions energy: -802.292 where: short stacking energy: -317.083 Base-Backbone interact. energy: -1.826 local terms energy: -364.427438 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -99.784 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1305.646589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.646589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.046589 (E_RNA) where: Base-Base interactions energy: -766.316 where: short stacking energy: -317.967 Base-Backbone interact. energy: -1.307 local terms energy: -345.423436 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -91.814 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1291.914692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.914692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.114692 (E_RNA) where: Base-Base interactions energy: -755.571 where: short stacking energy: -324.103 Base-Backbone interact. energy: -3.213 local terms energy: -342.330497 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -60.067 tors. eta vs tors. theta energy: -89.662 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1232.651382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.651382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.651382 (E_RNA) where: Base-Base interactions energy: -708.844 where: short stacking energy: -291.720 Base-Backbone interact. energy: -0.716 local terms energy: -334.091166 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1205.610498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.610498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.210498 (E_RNA) where: Base-Base interactions energy: -699.954 where: short stacking energy: -303.144 Base-Backbone interact. energy: -1.491 local terms energy: -309.765488 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1190.802119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.802119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.002119 (E_RNA) where: Base-Base interactions energy: -693.712 where: short stacking energy: -273.223 Base-Backbone interact. energy: -1.177 local terms energy: -305.113374 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1111.791509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.791509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.791509 (E_RNA) where: Base-Base interactions energy: -646.895 where: short stacking energy: -255.822 Base-Backbone interact. energy: -1.730 local terms energy: -274.166317 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1062.706681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.706681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.106681 (E_RNA) where: Base-Base interactions energy: -578.057 where: short stacking energy: -224.690 Base-Backbone interact. energy: -0.782 local terms energy: -291.267556 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1042.559452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.559452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.559452 (E_RNA) where: Base-Base interactions energy: -601.805 where: short stacking energy: -233.853 Base-Backbone interact. energy: 1.552 local terms energy: -253.305940 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -964.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.007612 (E_RNA) where: Base-Base interactions energy: -526.220 where: short stacking energy: -199.171 Base-Backbone interact. energy: -1.613 local terms energy: -246.174291 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1362.614120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.614120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.014120 (E_RNA) where: Base-Base interactions energy: -802.876 where: short stacking energy: -316.408 Base-Backbone interact. energy: -3.539 local terms energy: -363.599488 where: bonds (distance) C4'-P energy: -69.877 bonds (distance) P-C4' energy: -74.362 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -93.469 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1312.049391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.049391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.249391 (E_RNA) where: Base-Base interactions energy: -778.295 where: short stacking energy: -316.844 Base-Backbone interact. energy: -2.324 local terms energy: -340.630471 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -69.896 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -91.684 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1311.368055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.368055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.768055 (E_RNA) where: Base-Base interactions energy: -779.870 where: short stacking energy: -301.557 Base-Backbone interact. energy: -1.861 local terms energy: -337.037410 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -91.785 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1240.772989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.772989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.972989 (E_RNA) where: Base-Base interactions energy: -721.552 where: short stacking energy: -301.367 Base-Backbone interact. energy: -0.459 local terms energy: -327.961670 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1217.030451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.030451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.830451 (E_RNA) where: Base-Base interactions energy: -715.579 where: short stacking energy: -297.879 Base-Backbone interact. energy: -1.607 local terms energy: -312.644363 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -82.476 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1180.904066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.904066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.104066 (E_RNA) where: Base-Base interactions energy: -693.849 where: short stacking energy: -272.895 Base-Backbone interact. energy: -1.457 local terms energy: -294.798742 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1121.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.774894 (E_RNA) where: Base-Base interactions energy: -636.579 where: short stacking energy: -267.731 Base-Backbone interact. energy: -2.122 local terms energy: -306.073800 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -67.971 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1038.302223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.302223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.302223 (E_RNA) where: Base-Base interactions energy: -604.738 where: short stacking energy: -240.728 Base-Backbone interact. energy: 0.008 local terms energy: -244.572665 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1049.144661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.144661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.544661 (E_RNA) where: Base-Base interactions energy: -576.878 where: short stacking energy: -235.259 Base-Backbone interact. energy: -1.050 local terms energy: -278.616772 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -976.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.825784 (E_RNA) where: Base-Base interactions energy: -540.663 where: short stacking energy: -200.857 Base-Backbone interact. energy: -1.051 local terms energy: -251.112576 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1380.349437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.349437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.749437 (E_RNA) where: Base-Base interactions energy: -818.068 where: short stacking energy: -332.918 Base-Backbone interact. energy: -2.484 local terms energy: -367.197237 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -78.385 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1350.837505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.837505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.237505 (E_RNA) where: Base-Base interactions energy: -809.944 where: short stacking energy: -316.502 Base-Backbone interact. energy: -1.291 local terms energy: -347.001867 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -77.590 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1312.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.853720 (E_RNA) where: Base-Base interactions energy: -779.152 where: short stacking energy: -319.769 Base-Backbone interact. energy: -1.008 local terms energy: -341.693151 where: bonds (distance) C4'-P energy: -66.470 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1275.353213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.353213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.553213 (E_RNA) where: Base-Base interactions energy: -732.065 where: short stacking energy: -304.454 Base-Backbone interact. energy: -1.573 local terms energy: -350.914732 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1198.390969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.390969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.990969 (E_RNA) where: Base-Base interactions energy: -693.100 where: short stacking energy: -286.028 Base-Backbone interact. energy: -2.184 local terms energy: -308.707847 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -68.396 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1135.551156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.551156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.751156 (E_RNA) where: Base-Base interactions energy: -651.229 where: short stacking energy: -246.127 Base-Backbone interact. energy: -1.548 local terms energy: -291.973866 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1117.191941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.191941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.391941 (E_RNA) where: Base-Base interactions energy: -630.259 where: short stacking energy: -247.458 Base-Backbone interact. energy: -0.669 local terms energy: -304.464573 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1045.283282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.283282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.483282 (E_RNA) where: Base-Base interactions energy: -601.249 where: short stacking energy: -229.443 Base-Backbone interact. energy: -1.709 local terms energy: -251.525400 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1035.210546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.210546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.410546 (E_RNA) where: Base-Base interactions energy: -593.164 where: short stacking energy: -246.698 Base-Backbone interact. energy: 1.870 local terms energy: -253.116670 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1013.001475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.001475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.401475 (E_RNA) where: Base-Base interactions energy: -569.301 where: short stacking energy: -213.833 Base-Backbone interact. energy: -1.137 local terms energy: -249.963567 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1350.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.145119 (E_RNA) where: Base-Base interactions energy: -801.779 where: short stacking energy: -319.721 Base-Backbone interact. energy: -0.590 local terms energy: -355.776583 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -92.320 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1345.215633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.215633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.415633 (E_RNA) where: Base-Base interactions energy: -799.941 where: short stacking energy: -315.233 Base-Backbone interact. energy: -2.030 local terms energy: -352.444496 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -91.876 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1298.057644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.057644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.457644 (E_RNA) where: Base-Base interactions energy: -768.391 where: short stacking energy: -318.455 Base-Backbone interact. energy: -0.530 local terms energy: -336.537214 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -92.338 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1230.215493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.215493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.615493 (E_RNA) where: Base-Base interactions energy: -709.834 where: short stacking energy: -308.452 Base-Backbone interact. energy: -1.529 local terms energy: -326.252538 where: bonds (distance) C4'-P energy: -63.447 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -73.125 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1256.242922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.242922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.442922 (E_RNA) where: Base-Base interactions energy: -748.206 where: short stacking energy: -296.754 Base-Backbone interact. energy: -2.132 local terms energy: -315.104981 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -78.934 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1144.344800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.344800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.744800 (E_RNA) where: Base-Base interactions energy: -643.984 where: short stacking energy: -259.627 Base-Backbone interact. energy: -1.594 local terms energy: -315.166135 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1149.025989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.025989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.425989 (E_RNA) where: Base-Base interactions energy: -659.408 where: short stacking energy: -268.330 Base-Backbone interact. energy: -1.236 local terms energy: -295.782136 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1069.628957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.628957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428957 (E_RNA) where: Base-Base interactions energy: -597.083 where: short stacking energy: -245.226 Base-Backbone interact. energy: -1.121 local terms energy: -284.224656 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -67.315 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1056.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.825006 (E_RNA) where: Base-Base interactions energy: -590.088 where: short stacking energy: -237.185 Base-Backbone interact. energy: -2.042 local terms energy: -278.694881 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1031.532769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.532769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.732769 (E_RNA) where: Base-Base interactions energy: -582.949 where: short stacking energy: -225.692 Base-Backbone interact. energy: -1.587 local terms energy: -256.197213 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1355.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.891504 (E_RNA) where: Base-Base interactions energy: -810.649 where: short stacking energy: -332.268 Base-Backbone interact. energy: -1.618 local terms energy: -350.624294 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -71.034 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1353.726558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.726558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.126558 (E_RNA) where: Base-Base interactions energy: -814.006 where: short stacking energy: -317.318 Base-Backbone interact. energy: -2.154 local terms energy: -344.966650 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1267.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.572965 (E_RNA) where: Base-Base interactions energy: -745.633 where: short stacking energy: -292.674 Base-Backbone interact. energy: 0.655 local terms energy: -329.595165 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1251.175168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.175168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.575168 (E_RNA) where: Base-Base interactions energy: -726.282 where: short stacking energy: -297.779 Base-Backbone interact. energy: 0.577 local terms energy: -332.870564 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -87.291 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1209.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.375305 (E_RNA) where: Base-Base interactions energy: -697.074 where: short stacking energy: -289.184 Base-Backbone interact. energy: 3.757 local terms energy: -325.058831 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -88.825 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1150.412768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.412768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.812768 (E_RNA) where: Base-Base interactions energy: -656.140 where: short stacking energy: -268.439 Base-Backbone interact. energy: -0.711 local terms energy: -300.961438 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1134.676267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.676267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.676267 (E_RNA) where: Base-Base interactions energy: -664.388 where: short stacking energy: -252.367 Base-Backbone interact. energy: -0.289 local terms energy: -280.999464 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1087.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.487825 (E_RNA) where: Base-Base interactions energy: -620.120 where: short stacking energy: -250.445 Base-Backbone interact. energy: -2.074 local terms energy: -278.294457 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1039.910139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.910139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.910139 (E_RNA) where: Base-Base interactions energy: -580.293 where: short stacking energy: -226.206 Base-Backbone interact. energy: 1.593 local terms energy: -272.210735 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1003.744997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.744997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.544997 (E_RNA) where: Base-Base interactions energy: -561.921 where: short stacking energy: -216.573 Base-Backbone interact. energy: 0.090 local terms energy: -254.713564 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1353.192582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.192582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.792582 (E_RNA) where: Base-Base interactions energy: -811.719 where: short stacking energy: -334.877 Base-Backbone interact. energy: -2.572 local terms energy: -344.501237 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1324.445535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.445535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.045535 (E_RNA) where: Base-Base interactions energy: -792.816 where: short stacking energy: -317.986 Base-Backbone interact. energy: -0.780 local terms energy: -336.449982 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -74.854 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1271.675172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.675172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.275172 (E_RNA) where: Base-Base interactions energy: -772.393 where: short stacking energy: -313.827 Base-Backbone interact. energy: 8.084 local terms energy: -312.966396 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1265.228398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.228398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.628398 (E_RNA) where: Base-Base interactions energy: -734.819 where: short stacking energy: -310.884 Base-Backbone interact. energy: -0.932 local terms energy: -336.877122 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -92.121 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1174.765488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.765488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.165488 (E_RNA) where: Base-Base interactions energy: -659.833 where: short stacking energy: -269.576 Base-Backbone interact. energy: 0.841 local terms energy: -323.173313 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1150.424302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.424302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.024302 (E_RNA) where: Base-Base interactions energy: -665.418 where: short stacking energy: -251.139 Base-Backbone interact. energy: -3.359 local terms energy: -296.246957 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -71.101 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1163.643787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.643787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.643787 (E_RNA) where: Base-Base interactions energy: -708.877 where: short stacking energy: -286.498 Base-Backbone interact. energy: -2.657 local terms energy: -263.109681 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1047.318088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.318088 (E_RNA) where: Base-Base interactions energy: -583.275 where: short stacking energy: -238.952 Base-Backbone interact. energy: -1.062 local terms energy: -273.981282 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1028.883377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.883377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.883377 (E_RNA) where: Base-Base interactions energy: -584.835 where: short stacking energy: -207.098 Base-Backbone interact. energy: 0.217 local terms energy: -255.266128 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1066.459152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.459152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.859152 (E_RNA) where: Base-Base interactions energy: -603.717 where: short stacking energy: -237.673 Base-Backbone interact. energy: -1.237 local terms energy: -268.905585 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -68.512 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1382.147990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.147990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.947990 (E_RNA) where: Base-Base interactions energy: -817.311 where: short stacking energy: -348.502 Base-Backbone interact. energy: -2.075 local terms energy: -375.562400 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1356.895322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.895322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.495322 (E_RNA) where: Base-Base interactions energy: -826.657 where: short stacking energy: -328.615 Base-Backbone interact. energy: -3.140 local terms energy: -332.697735 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1292.704828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.704828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.304828 (E_RNA) where: Base-Base interactions energy: -762.327 where: short stacking energy: -288.317 Base-Backbone interact. energy: -2.553 local terms energy: -333.425118 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -75.862 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1267.922823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.922823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.322823 (E_RNA) where: Base-Base interactions energy: -731.764 where: short stacking energy: -307.491 Base-Backbone interact. energy: -0.553 local terms energy: -343.006696 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -96.164 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1191.393539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.393539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.393539 (E_RNA) where: Base-Base interactions energy: -689.328 where: short stacking energy: -277.097 Base-Backbone interact. energy: -3.324 local terms energy: -309.741724 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -65.030 flat angles C4'-P-C4' energy: -76.483 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1194.540490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.740490 (E_RNA) where: Base-Base interactions energy: -687.335 where: short stacking energy: -285.759 Base-Backbone interact. energy: 0.156 local terms energy: -316.561268 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1117.980620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.980620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.980620 (E_RNA) where: Base-Base interactions energy: -644.692 where: short stacking energy: -256.500 Base-Backbone interact. energy: -0.281 local terms energy: -284.007340 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1051.470562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.470562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.870562 (E_RNA) where: Base-Base interactions energy: -600.172 where: short stacking energy: -250.351 Base-Backbone interact. energy: 0.491 local terms energy: -268.189850 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1016.169549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.169549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.369549 (E_RNA) where: Base-Base interactions energy: -581.750 where: short stacking energy: -217.220 Base-Backbone interact. energy: -0.671 local terms energy: -251.948006 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1007.011665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.011665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.411665 (E_RNA) where: Base-Base interactions energy: -564.482 where: short stacking energy: -224.555 Base-Backbone interact. energy: -1.193 local terms energy: -248.735912 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1342.597901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.597901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.797901 (E_RNA) where: Base-Base interactions energy: -793.569 where: short stacking energy: -321.404 Base-Backbone interact. energy: -2.797 local terms energy: -355.431975 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -74.457 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1298.717081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.717081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.917081 (E_RNA) where: Base-Base interactions energy: -782.534 where: short stacking energy: -308.070 Base-Backbone interact. energy: 2.602 local terms energy: -327.985311 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1311.610689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.610689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.810689 (E_RNA) where: Base-Base interactions energy: -790.015 where: short stacking energy: -304.614 Base-Backbone interact. energy: -0.109 local terms energy: -330.686627 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1259.141810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.141810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.941810 (E_RNA) where: Base-Base interactions energy: -738.528 where: short stacking energy: -291.864 Base-Backbone interact. energy: -1.607 local terms energy: -331.806787 where: bonds (distance) C4'-P energy: -73.480 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -84.858 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1201.279662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.279662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.679662 (E_RNA) where: Base-Base interactions energy: -681.366 where: short stacking energy: -281.257 Base-Backbone interact. energy: 3.633 local terms energy: -330.946964 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -74.683 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1120.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.582047 (E_RNA) where: Base-Base interactions energy: -641.594 where: short stacking energy: -256.696 Base-Backbone interact. energy: -2.072 local terms energy: -289.916003 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1102.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.824725 (E_RNA) where: Base-Base interactions energy: -627.564 where: short stacking energy: -236.514 Base-Backbone interact. energy: 0.355 local terms energy: -286.615527 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -69.213 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1034.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.014825 (E_RNA) where: Base-Base interactions energy: -576.795 where: short stacking energy: -219.994 Base-Backbone interact. energy: -0.787 local terms energy: -269.433489 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1013.045639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.045639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.445639 (E_RNA) where: Base-Base interactions energy: -563.988 where: short stacking energy: -217.966 Base-Backbone interact. energy: 0.532 local terms energy: -265.989861 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1013.051703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.051703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.051703 (E_RNA) where: Base-Base interactions energy: -577.738 where: short stacking energy: -233.227 Base-Backbone interact. energy: -1.241 local terms energy: -245.072181 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1376.175504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.175504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.375504 (E_RNA) where: Base-Base interactions energy: -820.505 where: short stacking energy: -343.706 Base-Backbone interact. energy: 0.353 local terms energy: -365.224174 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -80.746 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -103.711 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1299.050058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.050058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.650058 (E_RNA) where: Base-Base interactions energy: -772.646 where: short stacking energy: -307.206 Base-Backbone interact. energy: -1.760 local terms energy: -330.243683 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -90.637 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1348.096701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.096701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.696701 (E_RNA) where: Base-Base interactions energy: -804.200 where: short stacking energy: -307.397 Base-Backbone interact. energy: -3.861 local terms energy: -345.635730 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -87.758 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1262.242844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.242844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.642844 (E_RNA) where: Base-Base interactions energy: -741.785 where: short stacking energy: -308.372 Base-Backbone interact. energy: -0.912 local terms energy: -326.946275 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1174.040500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.040500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.640500 (E_RNA) where: Base-Base interactions energy: -650.828 where: short stacking energy: -269.757 Base-Backbone interact. energy: -0.699 local terms energy: -328.112658 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -71.591 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1168.074730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.074730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.074730 (E_RNA) where: Base-Base interactions energy: -661.672 where: short stacking energy: -267.299 Base-Backbone interact. energy: -0.850 local terms energy: -316.552836 where: bonds (distance) C4'-P energy: -59.367 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -77.499 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1130.812142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.812142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.612142 (E_RNA) where: Base-Base interactions energy: -657.013 where: short stacking energy: -265.730 Base-Backbone interact. energy: 0.292 local terms energy: -286.891172 where: bonds (distance) C4'-P energy: -59.294 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1064.179378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.179378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.379378 (E_RNA) where: Base-Base interactions energy: -581.761 where: short stacking energy: -236.663 Base-Backbone interact. energy: -2.545 local terms energy: -289.073354 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1032.547631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.547631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.747631 (E_RNA) where: Base-Base interactions energy: -585.032 where: short stacking energy: -240.365 Base-Backbone interact. energy: -0.909 local terms energy: -255.806663 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1009.745547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.745547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.145547 (E_RNA) where: Base-Base interactions energy: -571.163 where: short stacking energy: -228.757 Base-Backbone interact. energy: -0.947 local terms energy: -245.035225 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1363.590207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.590207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.590207 (E_RNA) where: Base-Base interactions energy: -809.310 where: short stacking energy: -343.686 Base-Backbone interact. energy: -2.217 local terms energy: -363.063731 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -82.132 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1365.195000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.195000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.595000 (E_RNA) where: Base-Base interactions energy: -819.704 where: short stacking energy: -319.814 Base-Backbone interact. energy: -2.561 local terms energy: -350.330179 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -76.893 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -93.133 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1301.426243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.426243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.626243 (E_RNA) where: Base-Base interactions energy: -771.767 where: short stacking energy: -298.085 Base-Backbone interact. energy: -1.563 local terms energy: -337.296104 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1216.054704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.054704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.254704 (E_RNA) where: Base-Base interactions energy: -691.455 where: short stacking energy: -293.154 Base-Backbone interact. energy: -0.691 local terms energy: -333.108491 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -90.843 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1224.937713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.937713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.337713 (E_RNA) where: Base-Base interactions energy: -703.436 where: short stacking energy: -283.531 Base-Backbone interact. energy: -0.075 local terms energy: -328.826601 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -84.732 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1167.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.402374 (E_RNA) where: Base-Base interactions energy: -683.603 where: short stacking energy: -263.606 Base-Backbone interact. energy: -1.035 local terms energy: -288.764514 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1128.450468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.450468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.450468 (E_RNA) where: Base-Base interactions energy: -656.590 where: short stacking energy: -270.330 Base-Backbone interact. energy: 1.495 local terms energy: -284.355974 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1041.742352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.742352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.942352 (E_RNA) where: Base-Base interactions energy: -575.538 where: short stacking energy: -220.202 Base-Backbone interact. energy: -2.115 local terms energy: -273.288900 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1005.415197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.415197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.415197 (E_RNA) where: Base-Base interactions energy: -570.907 where: short stacking energy: -200.688 Base-Backbone interact. energy: -1.448 local terms energy: -244.060600 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1034.711491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.711491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.511491 (E_RNA) where: Base-Base interactions energy: -588.549 where: short stacking energy: -238.924 Base-Backbone interact. energy: -1.423 local terms energy: -257.539772 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1359.777351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.777351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.177351 (E_RNA) where: Base-Base interactions energy: -802.679 where: short stacking energy: -349.521 Base-Backbone interact. energy: -0.908 local terms energy: -363.589938 where: bonds (distance) C4'-P energy: -68.724 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -103.671 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1356.780799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.780799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.780799 (E_RNA) where: Base-Base interactions energy: -808.927 where: short stacking energy: -311.054 Base-Backbone interact. energy: -1.456 local terms energy: -357.397516 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -93.256 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1257.324319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.324319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.524319 (E_RNA) where: Base-Base interactions energy: -732.769 where: short stacking energy: -339.594 Base-Backbone interact. energy: -0.839 local terms energy: -332.916391 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1250.524833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.524833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.724833 (E_RNA) where: Base-Base interactions energy: -739.194 where: short stacking energy: -281.183 Base-Backbone interact. energy: -0.757 local terms energy: -319.773758 where: bonds (distance) C4'-P energy: -70.184 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1221.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.682164 (E_RNA) where: Base-Base interactions energy: -692.113 where: short stacking energy: -291.372 Base-Backbone interact. energy: 1.624 local terms energy: -340.193754 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1161.940127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.940127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.340127 (E_RNA) where: Base-Base interactions energy: -682.898 where: short stacking energy: -273.759 Base-Backbone interact. energy: 7.941 local terms energy: -303.383216 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1129.039839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.039839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.639839 (E_RNA) where: Base-Base interactions energy: -654.536 where: short stacking energy: -264.249 Base-Backbone interact. energy: 2.703 local terms energy: -282.807299 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1054.276466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.276466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.076466 (E_RNA) where: Base-Base interactions energy: -607.657 where: short stacking energy: -230.825 Base-Backbone interact. energy: 0.928 local terms energy: -269.347249 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1011.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.901437 (E_RNA) where: Base-Base interactions energy: -574.205 where: short stacking energy: -222.627 Base-Backbone interact. energy: -1.221 local terms energy: -248.475235 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -967.618488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.618488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.018488 (E_RNA) where: Base-Base interactions energy: -532.371 where: short stacking energy: -214.498 Base-Backbone interact. energy: -2.852 local terms energy: -248.795009 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1365.959277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.959277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.559277 (E_RNA) where: Base-Base interactions energy: -795.983 where: short stacking energy: -353.149 Base-Backbone interact. energy: -1.315 local terms energy: -374.261188 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -93.813 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1349.921923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.921923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.321923 (E_RNA) where: Base-Base interactions energy: -800.116 where: short stacking energy: -324.861 Base-Backbone interact. energy: -0.899 local terms energy: -356.306630 where: bonds (distance) C4'-P energy: -72.490 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -92.179 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1232.890755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.890755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.290755 (E_RNA) where: Base-Base interactions energy: -722.540 where: short stacking energy: -306.215 Base-Backbone interact. energy: 0.001 local terms energy: -317.751171 where: bonds (distance) C4'-P energy: -69.837 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1261.186586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.186586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.586586 (E_RNA) where: Base-Base interactions energy: -726.806 where: short stacking energy: -315.141 Base-Backbone interact. energy: -1.350 local terms energy: -340.429775 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -71.021 flat angles P-C4'-P energy: -56.283 tors. eta vs tors. theta energy: -97.962 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1222.531233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.531233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.131233 (E_RNA) where: Base-Base interactions energy: -733.704 where: short stacking energy: -289.738 Base-Backbone interact. energy: -2.391 local terms energy: -292.035988 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -79.107 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1158.304419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.304419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.704419 (E_RNA) where: Base-Base interactions energy: -676.046 where: short stacking energy: -277.780 Base-Backbone interact. energy: 2.497 local terms energy: -292.156060 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1132.528270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.528270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.928270 (E_RNA) where: Base-Base interactions energy: -642.557 where: short stacking energy: -266.646 Base-Backbone interact. energy: 2.750 local terms energy: -300.121002 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1050.389142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.389142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.989142 (E_RNA) where: Base-Base interactions energy: -582.978 where: short stacking energy: -240.112 Base-Backbone interact. energy: -0.247 local terms energy: -281.763743 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -999.441608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.441608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.441608 (E_RNA) where: Base-Base interactions energy: -550.891 where: short stacking energy: -205.566 Base-Backbone interact. energy: 4.381 local terms energy: -263.931605 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -988.106778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.106778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.706778 (E_RNA) where: Base-Base interactions energy: -576.412 where: short stacking energy: -228.900 Base-Backbone interact. energy: -1.264 local terms energy: -234.030572 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1380.747216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.747216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.347216 (E_RNA) where: Base-Base interactions energy: -832.493 where: short stacking energy: -333.495 Base-Backbone interact. energy: -2.289 local terms energy: -351.565830 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1335.408873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.408873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.808873 (E_RNA) where: Base-Base interactions energy: -790.583 where: short stacking energy: -344.696 Base-Backbone interact. energy: 0.306 local terms energy: -352.532429 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -99.944 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1312.857660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.857660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.257660 (E_RNA) where: Base-Base interactions energy: -765.824 where: short stacking energy: -321.099 Base-Backbone interact. energy: -0.616 local terms energy: -353.816946 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -71.658 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -92.370 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1247.192609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.192609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.392609 (E_RNA) where: Base-Base interactions energy: -721.933 where: short stacking energy: -308.967 Base-Backbone interact. energy: -1.080 local terms energy: -333.379917 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -88.157 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1220.581912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.581912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.981912 (E_RNA) where: Base-Base interactions energy: -717.790 where: short stacking energy: -283.470 Base-Backbone interact. energy: 0.030 local terms energy: -310.221197 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1210.535482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.535482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.535482 (E_RNA) where: Base-Base interactions energy: -713.695 where: short stacking energy: -288.824 Base-Backbone interact. energy: -1.487 local terms energy: -306.353487 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1160.775316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.775316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.375316 (E_RNA) where: Base-Base interactions energy: -670.646 where: short stacking energy: -274.863 Base-Backbone interact. energy: -1.618 local terms energy: -294.111836 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1034.005415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.005415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.405415 (E_RNA) where: Base-Base interactions energy: -583.687 where: short stacking energy: -239.022 Base-Backbone interact. energy: 1.213 local terms energy: -267.931426 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1039.301192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.301192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.701192 (E_RNA) where: Base-Base interactions energy: -583.611 where: short stacking energy: -230.734 Base-Backbone interact. energy: -1.287 local terms energy: -261.803146 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1017.614240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.614240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.014240 (E_RNA) where: Base-Base interactions energy: -583.553 where: short stacking energy: -224.071 Base-Backbone interact. energy: -1.680 local terms energy: -239.781374 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1383.098858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.098858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.098858 (E_RNA) where: Base-Base interactions energy: -831.955 where: short stacking energy: -329.434 Base-Backbone interact. energy: -3.290 local terms energy: -358.853032 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1324.556004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.556004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.956004 (E_RNA) where: Base-Base interactions energy: -764.073 where: short stacking energy: -326.618 Base-Backbone interact. energy: -0.019 local terms energy: -367.863578 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1309.180324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.180324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.180324 (E_RNA) where: Base-Base interactions energy: -776.104 where: short stacking energy: -331.201 Base-Backbone interact. energy: -0.807 local terms energy: -343.269209 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -90.854 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1222.310774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.310774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.510774 (E_RNA) where: Base-Base interactions energy: -707.395 where: short stacking energy: -295.577 Base-Backbone interact. energy: -1.664 local terms energy: -322.451404 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -75.674 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1189.913105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.913105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.113105 (E_RNA) where: Base-Base interactions energy: -702.960 where: short stacking energy: -290.935 Base-Backbone interact. energy: 0.327 local terms energy: -296.481021 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -73.107 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1183.740576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.740576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.140576 (E_RNA) where: Base-Base interactions energy: -682.841 where: short stacking energy: -295.600 Base-Backbone interact. energy: -0.678 local terms energy: -307.621842 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1125.508512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.508512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.908512 (E_RNA) where: Base-Base interactions energy: -660.905 where: short stacking energy: -257.045 Base-Backbone interact. energy: -0.852 local terms energy: -280.150799 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1050.087358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.087358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.087358 (E_RNA) where: Base-Base interactions energy: -612.722 where: short stacking energy: -234.284 Base-Backbone interact. energy: -1.218 local terms energy: -247.147482 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1029.733388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.733388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.933388 (E_RNA) where: Base-Base interactions energy: -570.324 where: short stacking energy: -225.433 Base-Backbone interact. energy: -1.144 local terms energy: -267.464883 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1027.849931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.849931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.449931 (E_RNA) where: Base-Base interactions energy: -568.424 where: short stacking energy: -225.504 Base-Backbone interact. energy: 0.077 local terms energy: -274.102280 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1376.748759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.748759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.148759 (E_RNA) where: Base-Base interactions energy: -831.410 where: short stacking energy: -326.662 Base-Backbone interact. energy: -2.570 local terms energy: -350.169279 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -95.329 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1318.065168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.065168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.465168 (E_RNA) where: Base-Base interactions energy: -776.607 where: short stacking energy: -333.232 Base-Backbone interact. energy: -0.537 local terms energy: -348.320785 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1311.557874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.557874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.157874 (E_RNA) where: Base-Base interactions energy: -766.483 where: short stacking energy: -329.810 Base-Backbone interact. energy: -1.069 local terms energy: -349.605737 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -92.752 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1225.724822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.724822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.124822 (E_RNA) where: Base-Base interactions energy: -694.512 where: short stacking energy: -293.141 Base-Backbone interact. energy: -1.112 local terms energy: -337.501234 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -71.763 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1204.759388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.759388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.759388 (E_RNA) where: Base-Base interactions energy: -715.847 where: short stacking energy: -300.981 Base-Backbone interact. energy: 0.501 local terms energy: -300.413574 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1127.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.899637 (E_RNA) where: Base-Base interactions energy: -644.531 where: short stacking energy: -261.374 Base-Backbone interact. energy: -0.854 local terms energy: -291.513878 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1133.292802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.292802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.692802 (E_RNA) where: Base-Base interactions energy: -663.920 where: short stacking energy: -241.377 Base-Backbone interact. energy: -1.402 local terms energy: -275.370635 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1083.328714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.328714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.528714 (E_RNA) where: Base-Base interactions energy: -612.189 where: short stacking energy: -239.406 Base-Backbone interact. energy: 0.366 local terms energy: -280.706390 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1046.865428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.865428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.065428 (E_RNA) where: Base-Base interactions energy: -576.944 where: short stacking energy: -238.798 Base-Backbone interact. energy: -0.180 local terms energy: -278.941471 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -985.188044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.188044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.988044 (E_RNA) where: Base-Base interactions energy: -558.227 where: short stacking energy: -216.017 Base-Backbone interact. energy: -2.018 local terms energy: -237.742245 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1364.874336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.874336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.274336 (E_RNA) where: Base-Base interactions energy: -806.432 where: short stacking energy: -334.981 Base-Backbone interact. energy: -0.948 local terms energy: -364.893562 where: bonds (distance) C4'-P energy: -70.085 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -95.900 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1330.475627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.475627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.875627 (E_RNA) where: Base-Base interactions energy: -783.651 where: short stacking energy: -315.999 Base-Backbone interact. energy: -3.223 local terms energy: -351.001186 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -66.893 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -89.781 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1294.727207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.727207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.327207 (E_RNA) where: Base-Base interactions energy: -759.197 where: short stacking energy: -318.446 Base-Backbone interact. energy: -0.637 local terms energy: -340.493522 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -91.162 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1261.016665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.016665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.016665 (E_RNA) where: Base-Base interactions energy: -739.337 where: short stacking energy: -313.266 Base-Backbone interact. energy: -1.608 local terms energy: -331.071189 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1192.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.498243 (E_RNA) where: Base-Base interactions energy: -682.337 where: short stacking energy: -284.908 Base-Backbone interact. energy: -0.761 local terms energy: -318.399595 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1187.505573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.505573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.705573 (E_RNA) where: Base-Base interactions energy: -702.570 where: short stacking energy: -288.379 Base-Backbone interact. energy: -1.630 local terms energy: -292.505141 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1140.516938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.516938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.716938 (E_RNA) where: Base-Base interactions energy: -657.832 where: short stacking energy: -252.779 Base-Backbone interact. energy: -1.756 local terms energy: -290.129155 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1086.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.451624 (E_RNA) where: Base-Base interactions energy: -625.798 where: short stacking energy: -253.930 Base-Backbone interact. energy: -2.361 local terms energy: -267.292657 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1062.152527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.152527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.352527 (E_RNA) where: Base-Base interactions energy: -597.267 where: short stacking energy: -235.482 Base-Backbone interact. energy: 1.463 local terms energy: -275.548302 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -995.959840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.959840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.959840 (E_RNA) where: Base-Base interactions energy: -563.402 where: short stacking energy: -216.824 Base-Backbone interact. energy: 2.634 local terms energy: -246.191368 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1366.513088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.113088 (E_RNA) where: Base-Base interactions energy: -818.524 where: short stacking energy: -318.440 Base-Backbone interact. energy: 0.325 local terms energy: -353.913897 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -76.143 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -93.923 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1320.410078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.410078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.010078 (E_RNA) where: Base-Base interactions energy: -775.986 where: short stacking energy: -317.614 Base-Backbone interact. energy: -1.922 local terms energy: -348.101961 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -79.878 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1292.034203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.034203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.434203 (E_RNA) where: Base-Base interactions energy: -756.051 where: short stacking energy: -326.374 Base-Backbone interact. energy: -1.114 local terms energy: -342.268649 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1218.887894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.887894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.087894 (E_RNA) where: Base-Base interactions energy: -730.184 where: short stacking energy: -303.702 Base-Backbone interact. energy: -1.131 local terms energy: -296.773197 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1196.428974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.428974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.628974 (E_RNA) where: Base-Base interactions energy: -697.551 where: short stacking energy: -279.282 Base-Backbone interact. energy: -1.976 local terms energy: -306.102065 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1111.093745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.093745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.693745 (E_RNA) where: Base-Base interactions energy: -618.707 where: short stacking energy: -250.182 Base-Backbone interact. energy: -0.755 local terms energy: -297.230987 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1126.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.403284 (E_RNA) where: Base-Base interactions energy: -634.304 where: short stacking energy: -265.091 Base-Backbone interact. energy: 0.129 local terms energy: -303.228363 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1117.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.420499 (E_RNA) where: Base-Base interactions energy: -629.031 where: short stacking energy: -263.257 Base-Backbone interact. energy: -2.638 local terms energy: -294.751621 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -72.944 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1059.466528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.466528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.666528 (E_RNA) where: Base-Base interactions energy: -592.720 where: short stacking energy: -231.581 Base-Backbone interact. energy: -1.006 local terms energy: -274.939784 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1035.187366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.187366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.587366 (E_RNA) where: Base-Base interactions energy: -594.976 where: short stacking energy: -220.052 Base-Backbone interact. energy: -0.974 local terms energy: -246.637943 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -59.894 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1369.635546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.635546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.035546 (E_RNA) where: Base-Base interactions energy: -820.608 where: short stacking energy: -307.858 Base-Backbone interact. energy: -3.978 local terms energy: -352.449519 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -74.542 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -94.077 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1294.144054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.144054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.544054 (E_RNA) where: Base-Base interactions energy: -755.849 where: short stacking energy: -326.179 Base-Backbone interact. energy: 0.363 local terms energy: -346.057915 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1262.363379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.363379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.763379 (E_RNA) where: Base-Base interactions energy: -745.661 where: short stacking energy: -307.628 Base-Backbone interact. energy: -1.591 local terms energy: -322.511451 where: bonds (distance) C4'-P energy: -61.345 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1254.891921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.891921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.291921 (E_RNA) where: Base-Base interactions energy: -728.793 where: short stacking energy: -291.637 Base-Backbone interact. energy: -2.051 local terms energy: -331.447894 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1213.016357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.016357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.216357 (E_RNA) where: Base-Base interactions energy: -714.444 where: short stacking energy: -284.721 Base-Backbone interact. energy: -2.522 local terms energy: -305.249935 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1131.651921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.651921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.251921 (E_RNA) where: Base-Base interactions energy: -632.345 where: short stacking energy: -269.325 Base-Backbone interact. energy: 0.235 local terms energy: -314.142456 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1102.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.938151 (E_RNA) where: Base-Base interactions energy: -617.068 where: short stacking energy: -249.899 Base-Backbone interact. energy: -3.591 local terms energy: -289.279312 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1104.234652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.234652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.834652 (E_RNA) where: Base-Base interactions energy: -647.546 where: short stacking energy: -241.230 Base-Backbone interact. energy: -0.270 local terms energy: -262.018938 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1022.504133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.504133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.904133 (E_RNA) where: Base-Base interactions energy: -572.137 where: short stacking energy: -235.727 Base-Backbone interact. energy: -1.012 local terms energy: -265.755049 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -982.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.250470 (E_RNA) where: Base-Base interactions energy: -555.989 where: short stacking energy: -221.716 Base-Backbone interact. energy: -1.566 local terms energy: -233.694707 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1338.510572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.510572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.110572 (E_RNA) where: Base-Base interactions energy: -798.310 where: short stacking energy: -328.328 Base-Backbone interact. energy: -1.782 local terms energy: -344.018405 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -88.239 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1343.888054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.888054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.288054 (E_RNA) where: Base-Base interactions energy: -802.192 where: short stacking energy: -348.203 Base-Backbone interact. energy: -0.733 local terms energy: -348.363176 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -75.907 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1276.025495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.025495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.625495 (E_RNA) where: Base-Base interactions energy: -744.153 where: short stacking energy: -311.359 Base-Backbone interact. energy: -2.716 local terms energy: -334.755891 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -81.509 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1248.901273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.901273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.101273 (E_RNA) where: Base-Base interactions energy: -734.464 where: short stacking energy: -317.514 Base-Backbone interact. energy: -2.443 local terms energy: -321.194235 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -89.890 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1199.998923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.998923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.398923 (E_RNA) where: Base-Base interactions energy: -690.212 where: short stacking energy: -276.479 Base-Backbone interact. energy: -1.078 local terms energy: -316.108480 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1134.075775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.075775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.475775 (E_RNA) where: Base-Base interactions energy: -654.457 where: short stacking energy: -277.236 Base-Backbone interact. energy: 0.404 local terms energy: -287.423591 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1095.023879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.023879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.423879 (E_RNA) where: Base-Base interactions energy: -628.016 where: short stacking energy: -253.047 Base-Backbone interact. energy: -1.874 local terms energy: -272.533475 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1083.592245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.592245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.392245 (E_RNA) where: Base-Base interactions energy: -617.567 where: short stacking energy: -249.374 Base-Backbone interact. energy: -1.735 local terms energy: -277.090978 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1017.637665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.637665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.637665 (E_RNA) where: Base-Base interactions energy: -580.251 where: short stacking energy: -236.968 Base-Backbone interact. energy: 3.444 local terms energy: -251.831140 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1001.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.610599 (E_RNA) where: Base-Base interactions energy: -553.594 where: short stacking energy: -222.628 Base-Backbone interact. energy: 1.114 local terms energy: -256.131131 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1357.306301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.306301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.706301 (E_RNA) where: Base-Base interactions energy: -820.958 where: short stacking energy: -341.606 Base-Backbone interact. energy: -1.941 local terms energy: -341.807209 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -53.482 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1330.000741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.000741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.400741 (E_RNA) where: Base-Base interactions energy: -766.091 where: short stacking energy: -322.039 Base-Backbone interact. energy: -2.741 local terms energy: -368.568801 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -69.405 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -96.604 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1314.528456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.528456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.128456 (E_RNA) where: Base-Base interactions energy: -774.806 where: short stacking energy: -319.715 Base-Backbone interact. energy: 1.434 local terms energy: -346.756494 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -101.531 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1201.342815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.342815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.342815 (E_RNA) where: Base-Base interactions energy: -682.151 where: short stacking energy: -284.620 Base-Backbone interact. energy: -0.974 local terms energy: -329.217557 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -79.094 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -79.982 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1187.058022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.058022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.658022 (E_RNA) where: Base-Base interactions energy: -678.261 where: short stacking energy: -267.253 Base-Backbone interact. energy: -1.581 local terms energy: -312.816250 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1102.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.287093 (E_RNA) where: Base-Base interactions energy: -617.562 where: short stacking energy: -254.745 Base-Backbone interact. energy: 1.290 local terms energy: -299.015544 where: bonds (distance) C4'-P energy: -65.184 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -63.589 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1094.854456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.854456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.054456 (E_RNA) where: Base-Base interactions energy: -620.705 where: short stacking energy: -254.287 Base-Backbone interact. energy: 5.707 local terms energy: -289.056771 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1065.223990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.223990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.823990 (E_RNA) where: Base-Base interactions energy: -588.525 where: short stacking energy: -225.538 Base-Backbone interact. energy: 6.470 local terms energy: -288.769290 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1080.293816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.293816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.293816 (E_RNA) where: Base-Base interactions energy: -617.675 where: short stacking energy: -237.333 Base-Backbone interact. energy: -1.245 local terms energy: -272.374197 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1024.978297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.978297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.178297 (E_RNA) where: Base-Base interactions energy: -597.023 where: short stacking energy: -237.059 Base-Backbone interact. energy: -0.758 local terms energy: -236.397056 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1364.271076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.271076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.871076 (E_RNA) where: Base-Base interactions energy: -802.344 where: short stacking energy: -348.255 Base-Backbone interact. energy: -0.954 local terms energy: -366.572885 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1337.911298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.911298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.311298 (E_RNA) where: Base-Base interactions energy: -795.396 where: short stacking energy: -317.520 Base-Backbone interact. energy: -2.730 local terms energy: -347.185602 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -93.145 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1296.910400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.910400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.110400 (E_RNA) where: Base-Base interactions energy: -748.324 where: short stacking energy: -323.067 Base-Backbone interact. energy: -2.199 local terms energy: -355.586904 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -80.164 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -98.904 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1218.111033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.111033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.511033 (E_RNA) where: Base-Base interactions energy: -706.407 where: short stacking energy: -283.285 Base-Backbone interact. energy: -3.396 local terms energy: -315.707146 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1181.625601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.625601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.025601 (E_RNA) where: Base-Base interactions energy: -692.924 where: short stacking energy: -274.697 Base-Backbone interact. energy: -0.142 local terms energy: -295.960180 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -52.045 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1112.392927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.392927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.592927 (E_RNA) where: Base-Base interactions energy: -628.717 where: short stacking energy: -245.814 Base-Backbone interact. energy: 1.834 local terms energy: -294.710508 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1089.814499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.814499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.014499 (E_RNA) where: Base-Base interactions energy: -622.296 where: short stacking energy: -250.812 Base-Backbone interact. energy: -2.156 local terms energy: -274.562470 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1054.409513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.409513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.409513 (E_RNA) where: Base-Base interactions energy: -601.229 where: short stacking energy: -234.451 Base-Backbone interact. energy: -0.670 local terms energy: -263.510287 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1078.012905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.012905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.412905 (E_RNA) where: Base-Base interactions energy: -614.474 where: short stacking energy: -241.052 Base-Backbone interact. energy: -1.252 local terms energy: -269.686525 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1003.041402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.041402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.041402 (E_RNA) where: Base-Base interactions energy: -559.583 where: short stacking energy: -227.969 Base-Backbone interact. energy: 2.727 local terms energy: -257.185375 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1366.046835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.046835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.446835 (E_RNA) where: Base-Base interactions energy: -825.961 where: short stacking energy: -339.678 Base-Backbone interact. energy: 0.735 local terms energy: -348.221309 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -73.744 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -99.469 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1334.491896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.491896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.691896 (E_RNA) where: Base-Base interactions energy: -801.305 where: short stacking energy: -319.809 Base-Backbone interact. energy: -1.999 local terms energy: -340.387395 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1288.659643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.659643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.259643 (E_RNA) where: Base-Base interactions energy: -766.726 where: short stacking energy: -310.753 Base-Backbone interact. energy: -1.852 local terms energy: -325.682131 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -84.725 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1210.672313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.672313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.072313 (E_RNA) where: Base-Base interactions energy: -688.377 where: short stacking energy: -286.325 Base-Backbone interact. energy: -2.322 local terms energy: -327.373014 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1201.282527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.682527 (E_RNA) where: Base-Base interactions energy: -700.642 where: short stacking energy: -278.311 Base-Backbone interact. energy: -1.312 local terms energy: -306.728762 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -71.107 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1143.701494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.701494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.101494 (E_RNA) where: Base-Base interactions energy: -653.852 where: short stacking energy: -273.758 Base-Backbone interact. energy: -0.924 local terms energy: -296.325055 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1096.225590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.225590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.825590 (E_RNA) where: Base-Base interactions energy: -617.130 where: short stacking energy: -256.008 Base-Backbone interact. energy: -0.525 local terms energy: -293.170353 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1080.328411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.328411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.928411 (E_RNA) where: Base-Base interactions energy: -636.137 where: short stacking energy: -243.644 Base-Backbone interact. energy: 2.096 local terms energy: -260.887398 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1067.211910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.211910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.611910 (E_RNA) where: Base-Base interactions energy: -595.356 where: short stacking energy: -232.241 Base-Backbone interact. energy: -1.217 local terms energy: -278.039089 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1002.267936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.267936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.267936 (E_RNA) where: Base-Base interactions energy: -556.846 where: short stacking energy: -216.160 Base-Backbone interact. energy: -0.844 local terms energy: -255.578594 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1368.741401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.741401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.341401 (E_RNA) where: Base-Base interactions energy: -809.029 where: short stacking energy: -347.765 Base-Backbone interact. energy: -1.834 local terms energy: -363.477967 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -73.524 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -100.759 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1304.340604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.340604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.940604 (E_RNA) where: Base-Base interactions energy: -761.112 where: short stacking energy: -312.103 Base-Backbone interact. energy: -0.836 local terms energy: -356.993010 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -64.555 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1286.177463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.177463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.377463 (E_RNA) where: Base-Base interactions energy: -770.597 where: short stacking energy: -324.144 Base-Backbone interact. energy: 1.258 local terms energy: -326.039339 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -85.122 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1201.838824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.838824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.838824 (E_RNA) where: Base-Base interactions energy: -684.380 where: short stacking energy: -273.854 Base-Backbone interact. energy: 2.009 local terms energy: -330.468029 where: bonds (distance) C4'-P energy: -65.128 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -75.778 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1177.851498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.251498 (E_RNA) where: Base-Base interactions energy: -684.065 where: short stacking energy: -282.897 Base-Backbone interact. energy: -1.057 local terms energy: -300.129121 where: bonds (distance) C4'-P energy: -63.289 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1163.306757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.306757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.306757 (E_RNA) where: Base-Base interactions energy: -686.559 where: short stacking energy: -278.210 Base-Backbone interact. energy: -0.538 local terms energy: -287.209984 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1077.560685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.560685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.360685 (E_RNA) where: Base-Base interactions energy: -602.671 where: short stacking energy: -241.631 Base-Backbone interact. energy: -2.296 local terms energy: -285.393577 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1047.349295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.349295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.549295 (E_RNA) where: Base-Base interactions energy: -594.324 where: short stacking energy: -246.976 Base-Backbone interact. energy: 0.654 local terms energy: -262.879124 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1020.039649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.039649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.439649 (E_RNA) where: Base-Base interactions energy: -568.549 where: short stacking energy: -230.051 Base-Backbone interact. energy: -0.985 local terms energy: -257.906142 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1026.275244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.275244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.875244 (E_RNA) where: Base-Base interactions energy: -582.573 where: short stacking energy: -207.198 Base-Backbone interact. energy: 2.203 local terms energy: -260.505568 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1377.105579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.505579 (E_RNA) where: Base-Base interactions energy: -820.702 where: short stacking energy: -337.770 Base-Backbone interact. energy: -0.912 local terms energy: -362.891756 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -73.936 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -95.309 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1325.224751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.224751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.424751 (E_RNA) where: Base-Base interactions energy: -772.727 where: short stacking energy: -319.840 Base-Backbone interact. energy: -1.745 local terms energy: -359.952585 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -58.315 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1275.558679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.558679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.758679 (E_RNA) where: Base-Base interactions energy: -758.576 where: short stacking energy: -309.099 Base-Backbone interact. energy: -4.430 local terms energy: -321.752537 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -71.010 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1235.744755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.744755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.744755 (E_RNA) where: Base-Base interactions energy: -722.596 where: short stacking energy: -292.920 Base-Backbone interact. energy: 0.303 local terms energy: -324.452262 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -70.274 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1146.801422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.601422 (E_RNA) where: Base-Base interactions energy: -642.284 where: short stacking energy: -272.336 Base-Backbone interact. energy: -0.729 local terms energy: -316.588209 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -78.741 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1191.759258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.759258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.159258 (E_RNA) where: Base-Base interactions energy: -700.499 where: short stacking energy: -273.608 Base-Backbone interact. energy: 2.549 local terms energy: -301.209491 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -73.710 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1127.879289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.879289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.279289 (E_RNA) where: Base-Base interactions energy: -663.483 where: short stacking energy: -270.337 Base-Backbone interact. energy: 0.199 local terms energy: -280.995481 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1102.232192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.232192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.832192 (E_RNA) where: Base-Base interactions energy: -630.595 where: short stacking energy: -257.465 Base-Backbone interact. energy: -1.090 local terms energy: -285.147288 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1010.744590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.744590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.544590 (E_RNA) where: Base-Base interactions energy: -567.065 where: short stacking energy: -220.255 Base-Backbone interact. energy: -1.127 local terms energy: -255.351914 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1010.154217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.154217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.354217 (E_RNA) where: Base-Base interactions energy: -586.322 where: short stacking energy: -213.589 Base-Backbone interact. energy: -0.458 local terms energy: -241.573900 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1358.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.801098 (E_RNA) where: Base-Base interactions energy: -795.140 where: short stacking energy: -349.683 Base-Backbone interact. energy: -0.107 local terms energy: -368.553863 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1302.724390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.724390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.124390 (E_RNA) where: Base-Base interactions energy: -767.601 where: short stacking energy: -301.697 Base-Backbone interact. energy: 0.150 local terms energy: -342.673525 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -93.105 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1276.573113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.573113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.773113 (E_RNA) where: Base-Base interactions energy: -738.278 where: short stacking energy: -309.610 Base-Backbone interact. energy: -1.975 local terms energy: -345.520258 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1264.049513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.449513 (E_RNA) where: Base-Base interactions energy: -767.566 where: short stacking energy: -294.047 Base-Backbone interact. energy: -1.775 local terms energy: -302.109006 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1186.246781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.246781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.246781 (E_RNA) where: Base-Base interactions energy: -670.662 where: short stacking energy: -262.178 Base-Backbone interact. energy: 0.119 local terms energy: -326.703373 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -79.233 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1168.952086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.952086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.352086 (E_RNA) where: Base-Base interactions energy: -672.886 where: short stacking energy: -269.499 Base-Backbone interact. energy: -1.731 local terms energy: -301.735822 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1130.869065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.869065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.269065 (E_RNA) where: Base-Base interactions energy: -648.153 where: short stacking energy: -276.645 Base-Backbone interact. energy: -0.846 local terms energy: -298.269991 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -73.958 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1106.067327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.067327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.067327 (E_RNA) where: Base-Base interactions energy: -649.101 where: short stacking energy: -254.808 Base-Backbone interact. energy: 2.340 local terms energy: -270.306056 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1049.927510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.927510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.127510 (E_RNA) where: Base-Base interactions energy: -581.957 where: short stacking energy: -236.703 Base-Backbone interact. energy: -1.563 local terms energy: -284.607096 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1028.038831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.038831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.438831 (E_RNA) where: Base-Base interactions energy: -592.513 where: short stacking energy: -236.115 Base-Backbone interact. energy: -1.885 local terms energy: -241.041201 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1365.933021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.933021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.533021 (E_RNA) where: Base-Base interactions energy: -800.626 where: short stacking energy: -338.583 Base-Backbone interact. energy: -1.975 local terms energy: -368.931245 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -76.082 flat angles P-C4'-P energy: -52.386 tors. eta vs tors. theta energy: -103.976 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1310.282050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.282050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.682050 (E_RNA) where: Base-Base interactions energy: -775.828 where: short stacking energy: -318.011 Base-Backbone interact. energy: -0.400 local terms energy: -341.454355 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1292.726822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.726822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.126822 (E_RNA) where: Base-Base interactions energy: -752.988 where: short stacking energy: -304.966 Base-Backbone interact. energy: -3.221 local terms energy: -343.917001 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -82.753 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1245.532183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.532183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.532183 (E_RNA) where: Base-Base interactions energy: -727.903 where: short stacking energy: -310.012 Base-Backbone interact. energy: -0.332 local terms energy: -328.297165 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -67.329 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1182.486153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.486153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.886153 (E_RNA) where: Base-Base interactions energy: -670.516 where: short stacking energy: -280.249 Base-Backbone interact. energy: -0.827 local terms energy: -318.543164 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -75.398 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1144.163866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.163866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.163866 (E_RNA) where: Base-Base interactions energy: -649.249 where: short stacking energy: -265.745 Base-Backbone interact. energy: -2.903 local terms energy: -303.012456 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1157.121650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.121650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.321650 (E_RNA) where: Base-Base interactions energy: -667.579 where: short stacking energy: -262.972 Base-Backbone interact. energy: -0.915 local terms energy: -297.828325 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1073.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.330399 (E_RNA) where: Base-Base interactions energy: -609.847 where: short stacking energy: -242.238 Base-Backbone interact. energy: 0.835 local terms energy: -282.317644 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1012.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.851654 (E_RNA) where: Base-Base interactions energy: -564.644 where: short stacking energy: -219.635 Base-Backbone interact. energy: -2.381 local terms energy: -256.827124 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -993.857745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.857745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.057745 (E_RNA) where: Base-Base interactions energy: -553.285 where: short stacking energy: -213.634 Base-Backbone interact. energy: -0.179 local terms energy: -258.594163 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1363.686495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.686495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.886495 (E_RNA) where: Base-Base interactions energy: -810.165 where: short stacking energy: -346.110 Base-Backbone interact. energy: -0.239 local terms energy: -362.482555 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1320.073430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.073430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.673430 (E_RNA) where: Base-Base interactions energy: -780.786 where: short stacking energy: -315.238 Base-Backbone interact. energy: -1.154 local terms energy: -343.733535 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -84.928 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1285.365143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.365143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.765143 (E_RNA) where: Base-Base interactions energy: -747.594 where: short stacking energy: -304.450 Base-Backbone interact. energy: 3.623 local terms energy: -348.794698 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -82.279 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1237.995587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.995587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.595587 (E_RNA) where: Base-Base interactions energy: -720.789 where: short stacking energy: -292.046 Base-Backbone interact. energy: -2.625 local terms energy: -329.181781 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1232.293199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.293199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.693199 (E_RNA) where: Base-Base interactions energy: -703.703 where: short stacking energy: -293.459 Base-Backbone interact. energy: -0.952 local terms energy: -335.038485 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -71.071 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -84.889 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1173.740336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.740336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.340336 (E_RNA) where: Base-Base interactions energy: -680.514 where: short stacking energy: -283.314 Base-Backbone interact. energy: 1.555 local terms energy: -300.381087 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -74.703 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1166.660186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.660186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.860186 (E_RNA) where: Base-Base interactions energy: -646.439 where: short stacking energy: -255.552 Base-Backbone interact. energy: 0.058 local terms energy: -329.478985 where: bonds (distance) C4'-P energy: -70.429 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -72.969 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1075.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.498488 (E_RNA) where: Base-Base interactions energy: -624.483 where: short stacking energy: -244.557 Base-Backbone interact. energy: -0.316 local terms energy: -259.700106 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1016.403630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.403630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.803630 (E_RNA) where: Base-Base interactions energy: -564.039 where: short stacking energy: -228.614 Base-Backbone interact. energy: 0.158 local terms energy: -268.923183 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -989.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.433925 (E_RNA) where: Base-Base interactions energy: -540.970 where: short stacking energy: -195.084 Base-Backbone interact. energy: -1.718 local terms energy: -259.745762 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1388.495483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.495483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.895483 (E_RNA) where: Base-Base interactions energy: -833.431 where: short stacking energy: -360.249 Base-Backbone interact. energy: -2.248 local terms energy: -360.216696 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1323.694706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.694706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.094706 (E_RNA) where: Base-Base interactions energy: -780.167 where: short stacking energy: -330.888 Base-Backbone interact. energy: 0.491 local terms energy: -351.418801 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1274.589543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.589543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.789543 (E_RNA) where: Base-Base interactions energy: -761.549 where: short stacking energy: -314.488 Base-Backbone interact. energy: 3.167 local terms energy: -325.407337 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1224.409214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.409214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.809214 (E_RNA) where: Base-Base interactions energy: -725.536 where: short stacking energy: -293.948 Base-Backbone interact. energy: -1.520 local terms energy: -313.753939 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -86.508 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1249.467681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.467681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.467681 (E_RNA) where: Base-Base interactions energy: -726.637 where: short stacking energy: -296.695 Base-Backbone interact. energy: -1.529 local terms energy: -332.301058 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -84.471 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1182.658181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.658181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.858181 (E_RNA) where: Base-Base interactions energy: -690.497 where: short stacking energy: -270.083 Base-Backbone interact. energy: 3.164 local terms energy: -304.526124 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -71.252 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1167.190514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.190514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.190514 (E_RNA) where: Base-Base interactions energy: -664.568 where: short stacking energy: -269.085 Base-Backbone interact. energy: -1.199 local terms energy: -312.423198 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1032.280841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.280841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.480841 (E_RNA) where: Base-Base interactions energy: -581.017 where: short stacking energy: -227.198 Base-Backbone interact. energy: 0.843 local terms energy: -261.306609 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1029.178525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.178525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.978525 (E_RNA) where: Base-Base interactions energy: -592.259 where: short stacking energy: -226.774 Base-Backbone interact. energy: 6.101 local terms energy: -255.820171 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -987.404982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.404982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.004982 (E_RNA) where: Base-Base interactions energy: -535.038 where: short stacking energy: -213.463 Base-Backbone interact. energy: 1.206 local terms energy: -268.173568 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1376.765318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.765318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.365318 (E_RNA) where: Base-Base interactions energy: -792.213 where: short stacking energy: -345.573 Base-Backbone interact. energy: -1.656 local terms energy: -388.496210 where: bonds (distance) C4'-P energy: -77.964 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -83.441 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1346.520180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.520180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.720180 (E_RNA) where: Base-Base interactions energy: -809.473 where: short stacking energy: -336.277 Base-Backbone interact. energy: -1.180 local terms energy: -345.066820 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1264.284127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.284127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.484127 (E_RNA) where: Base-Base interactions energy: -749.723 where: short stacking energy: -306.069 Base-Backbone interact. energy: -1.195 local terms energy: -322.566452 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1230.921217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.921217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.321217 (E_RNA) where: Base-Base interactions energy: -725.398 where: short stacking energy: -299.053 Base-Backbone interact. energy: -0.964 local terms energy: -311.959474 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1209.438026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.438026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.038026 (E_RNA) where: Base-Base interactions energy: -708.703 where: short stacking energy: -272.558 Base-Backbone interact. energy: -2.058 local terms energy: -304.277415 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1180.047435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.047435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.447435 (E_RNA) where: Base-Base interactions energy: -690.176 where: short stacking energy: -269.375 Base-Backbone interact. energy: -1.371 local terms energy: -295.900735 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1162.470150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.470150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.270150 (E_RNA) where: Base-Base interactions energy: -666.244 where: short stacking energy: -280.541 Base-Backbone interact. energy: 0.509 local terms energy: -309.535454 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -83.813 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1027.084874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.084874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.684874 (E_RNA) where: Base-Base interactions energy: -573.324 where: short stacking energy: -231.470 Base-Backbone interact. energy: -0.475 local terms energy: -267.885646 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1010.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.394968 (E_RNA) where: Base-Base interactions energy: -557.775 where: short stacking energy: -216.352 Base-Backbone interact. energy: 0.838 local terms energy: -264.457598 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1002.298958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.298958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.698958 (E_RNA) where: Base-Base interactions energy: -529.943 where: short stacking energy: -202.511 Base-Backbone interact. energy: 2.507 local terms energy: -282.263040 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -71.849 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1379.184866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.184866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.184866 (E_RNA) where: Base-Base interactions energy: -818.610 where: short stacking energy: -350.999 Base-Backbone interact. energy: 0.229 local terms energy: -371.803742 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -68.910 flat angles C4'-P-C4' energy: -85.234 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -103.689 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1294.469867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.469867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.269867 (E_RNA) where: Base-Base interactions energy: -760.349 where: short stacking energy: -290.286 Base-Backbone interact. energy: -4.331 local terms energy: -342.589659 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -75.885 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1287.122507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.122507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.722507 (E_RNA) where: Base-Base interactions energy: -781.333 where: short stacking energy: -321.248 Base-Backbone interact. energy: -1.264 local terms energy: -310.125094 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1209.142386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.142386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.942386 (E_RNA) where: Base-Base interactions energy: -731.269 where: short stacking energy: -289.784 Base-Backbone interact. energy: 0.330 local terms energy: -291.003326 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -73.232 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1207.937125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.937125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.337125 (E_RNA) where: Base-Base interactions energy: -696.506 where: short stacking energy: -288.257 Base-Backbone interact. energy: -2.551 local terms energy: -316.280531 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1153.688893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.688893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.688893 (E_RNA) where: Base-Base interactions energy: -689.412 where: short stacking energy: -265.817 Base-Backbone interact. energy: -0.057 local terms energy: -275.219116 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1119.061619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.061619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.461619 (E_RNA) where: Base-Base interactions energy: -648.118 where: short stacking energy: -247.206 Base-Backbone interact. energy: 0.229 local terms energy: -278.572072 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -63.168 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1055.208817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.208817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.208817 (E_RNA) where: Base-Base interactions energy: -610.397 where: short stacking energy: -243.960 Base-Backbone interact. energy: -1.935 local terms energy: -253.877516 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1025.965170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.965170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.965170 (E_RNA) where: Base-Base interactions energy: -571.276 where: short stacking energy: -232.997 Base-Backbone interact. energy: -1.816 local terms energy: -263.873149 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -991.412783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.412783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.812783 (E_RNA) where: Base-Base interactions energy: -564.218 where: short stacking energy: -218.940 Base-Backbone interact. energy: -1.247 local terms energy: -242.347654 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1365.131517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.531517 (E_RNA) where: Base-Base interactions energy: -811.365 where: short stacking energy: -343.616 Base-Backbone interact. energy: -2.106 local terms energy: -359.060096 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1277.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.608097 (E_RNA) where: Base-Base interactions energy: -774.650 where: short stacking energy: -315.265 Base-Backbone interact. energy: 4.519 local terms energy: -320.477171 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1256.365746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.365746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.565746 (E_RNA) where: Base-Base interactions energy: -728.226 where: short stacking energy: -318.331 Base-Backbone interact. energy: -2.391 local terms energy: -334.948843 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1265.819887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.819887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.819887 (E_RNA) where: Base-Base interactions energy: -745.076 where: short stacking energy: -318.587 Base-Backbone interact. energy: -0.686 local terms energy: -331.058745 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1187.327024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.327024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.527024 (E_RNA) where: Base-Base interactions energy: -680.127 where: short stacking energy: -273.048 Base-Backbone interact. energy: -0.605 local terms energy: -315.795829 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1167.186129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.186129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.386129 (E_RNA) where: Base-Base interactions energy: -688.042 where: short stacking energy: -287.402 Base-Backbone interact. energy: -1.438 local terms energy: -286.905828 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1071.269925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.269925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.469925 (E_RNA) where: Base-Base interactions energy: -609.776 where: short stacking energy: -257.763 Base-Backbone interact. energy: -0.800 local terms energy: -269.893746 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1084.970880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.970880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.370880 (E_RNA) where: Base-Base interactions energy: -620.324 where: short stacking energy: -254.717 Base-Backbone interact. energy: -1.224 local terms energy: -270.822391 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -998.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.689923 (E_RNA) where: Base-Base interactions energy: -567.883 where: short stacking energy: -208.998 Base-Backbone interact. energy: -2.314 local terms energy: -244.493019 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1024.896141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.896141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.296141 (E_RNA) where: Base-Base interactions energy: -583.738 where: short stacking energy: -237.000 Base-Backbone interact. energy: -2.528 local terms energy: -255.029543 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1367.236686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.236686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.836686 (E_RNA) where: Base-Base interactions energy: -807.622 where: short stacking energy: -332.320 Base-Backbone interact. energy: -1.403 local terms energy: -363.810989 where: bonds (distance) C4'-P energy: -73.141 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -98.288 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1291.229155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.229155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.829155 (E_RNA) where: Base-Base interactions energy: -761.124 where: short stacking energy: -314.897 Base-Backbone interact. energy: -0.542 local terms energy: -344.163095 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1273.464684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.464684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.664684 (E_RNA) where: Base-Base interactions energy: -770.398 where: short stacking energy: -309.929 Base-Backbone interact. energy: -0.924 local terms energy: -311.342919 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -71.083 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1244.856320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.856320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.256320 (E_RNA) where: Base-Base interactions energy: -718.394 where: short stacking energy: -292.473 Base-Backbone interact. energy: 0.875 local terms energy: -334.737409 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -71.331 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -94.178 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1197.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.578675 (E_RNA) where: Base-Base interactions energy: -699.397 where: short stacking energy: -270.641 Base-Backbone interact. energy: -0.228 local terms energy: -308.953288 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1162.457060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.657060 (E_RNA) where: Base-Base interactions energy: -670.292 where: short stacking energy: -261.300 Base-Backbone interact. energy: -1.873 local terms energy: -299.491727 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1085.221526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.221526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.021526 (E_RNA) where: Base-Base interactions energy: -609.389 where: short stacking energy: -225.817 Base-Backbone interact. energy: -0.031 local terms energy: -288.601422 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1096.611084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.611084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.211084 (E_RNA) where: Base-Base interactions energy: -626.373 where: short stacking energy: -239.989 Base-Backbone interact. energy: -0.258 local terms energy: -293.579878 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1005.147805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.147805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.947805 (E_RNA) where: Base-Base interactions energy: -571.902 where: short stacking energy: -228.122 Base-Backbone interact. energy: -0.691 local terms energy: -245.354456 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1001.872584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.872584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.072584 (E_RNA) where: Base-Base interactions energy: -574.474 where: short stacking energy: -243.040 Base-Backbone interact. energy: 0.364 local terms energy: -236.962535 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1365.044628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.044628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.044628 (E_RNA) where: Base-Base interactions energy: -802.427 where: short stacking energy: -348.552 Base-Backbone interact. energy: 0.175 local terms energy: -373.792472 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -55.587 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1329.184205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.184205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.984205 (E_RNA) where: Base-Base interactions energy: -777.694 where: short stacking energy: -321.381 Base-Backbone interact. energy: -1.869 local terms energy: -362.421291 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -94.230 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1308.190168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.190168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.190168 (E_RNA) where: Base-Base interactions energy: -779.089 where: short stacking energy: -325.105 Base-Backbone interact. energy: -0.796 local terms energy: -339.304526 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1255.805620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.805620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.005620 (E_RNA) where: Base-Base interactions energy: -735.903 where: short stacking energy: -299.425 Base-Backbone interact. energy: -2.953 local terms energy: -326.149804 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1187.710952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.710952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.310952 (E_RNA) where: Base-Base interactions energy: -686.231 where: short stacking energy: -288.885 Base-Backbone interact. energy: 0.305 local terms energy: -307.384967 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -71.665 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1188.886379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.886379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.486379 (E_RNA) where: Base-Base interactions energy: -678.210 where: short stacking energy: -284.620 Base-Backbone interact. energy: -0.528 local terms energy: -315.747511 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1098.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.851896 (E_RNA) where: Base-Base interactions energy: -625.519 where: short stacking energy: -257.911 Base-Backbone interact. energy: -2.461 local terms energy: -281.872133 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1101.107534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.107534 (E_RNA) where: Base-Base interactions energy: -621.943 where: short stacking energy: -250.064 Base-Backbone interact. energy: -1.470 local terms energy: -288.695276 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1023.671930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.671930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.071930 (E_RNA) where: Base-Base interactions energy: -586.468 where: short stacking energy: -234.938 Base-Backbone interact. energy: -0.120 local terms energy: -244.484385 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -950.175366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.175366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.175366 (E_RNA) where: Base-Base interactions energy: -545.491 where: short stacking energy: -204.960 Base-Backbone interact. energy: -1.239 local terms energy: -223.444626 where: bonds (distance) C4'-P energy: -63.150 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1378.272841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.272841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.072841 (E_RNA) where: Base-Base interactions energy: -825.839 where: short stacking energy: -357.455 Base-Backbone interact. energy: -0.897 local terms energy: -364.336594 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -74.330 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1300.149212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.149212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.949212 (E_RNA) where: Base-Base interactions energy: -760.058 where: short stacking energy: -295.924 Base-Backbone interact. energy: -2.885 local terms energy: -350.006112 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -88.334 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1324.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.063316 (E_RNA) where: Base-Base interactions energy: -791.425 where: short stacking energy: -343.806 Base-Backbone interact. energy: -1.078 local terms energy: -341.560090 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1279.355791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.355791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.555791 (E_RNA) where: Base-Base interactions energy: -753.485 where: short stacking energy: -320.163 Base-Backbone interact. energy: -0.899 local terms energy: -334.171649 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -85.782 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1213.592454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.592454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.992454 (E_RNA) where: Base-Base interactions energy: -729.122 where: short stacking energy: -287.196 Base-Backbone interact. energy: -1.757 local terms energy: -290.113153 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1159.544073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.544073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.544073 (E_RNA) where: Base-Base interactions energy: -660.824 where: short stacking energy: -274.653 Base-Backbone interact. energy: -0.131 local terms energy: -309.589521 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -77.914 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1099.482628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.482628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.482628 (E_RNA) where: Base-Base interactions energy: -627.285 where: short stacking energy: -251.765 Base-Backbone interact. energy: 1.563 local terms energy: -284.760489 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -65.354 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1097.422619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.422619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.622619 (E_RNA) where: Base-Base interactions energy: -619.117 where: short stacking energy: -262.852 Base-Backbone interact. energy: -2.669 local terms energy: -284.836525 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1034.205164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.205164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.405164 (E_RNA) where: Base-Base interactions energy: -562.919 where: short stacking energy: -226.808 Base-Backbone interact. energy: -1.538 local terms energy: -278.947887 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -953.712011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.712011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.112011 (E_RNA) where: Base-Base interactions energy: -529.636 where: short stacking energy: -212.109 Base-Backbone interact. energy: 0.052 local terms energy: -249.527662 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1376.528374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.528374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.928374 (E_RNA) where: Base-Base interactions energy: -826.560 where: short stacking energy: -335.175 Base-Backbone interact. energy: -1.834 local terms energy: -355.534349 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -82.539 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1303.501181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.501181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.101181 (E_RNA) where: Base-Base interactions energy: -766.023 where: short stacking energy: -303.422 Base-Backbone interact. energy: -2.641 local terms energy: -349.436870 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -89.865 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1295.462798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.462798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.862798 (E_RNA) where: Base-Base interactions energy: -772.129 where: short stacking energy: -329.437 Base-Backbone interact. energy: -0.786 local terms energy: -329.947195 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -87.185 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1242.691389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.691389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.291389 (E_RNA) where: Base-Base interactions energy: -730.260 where: short stacking energy: -303.383 Base-Backbone interact. energy: 4.589 local terms energy: -322.620114 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -79.590 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1180.776051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.776051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.176051 (E_RNA) where: Base-Base interactions energy: -690.335 where: short stacking energy: -259.671 Base-Backbone interact. energy: -3.176 local terms energy: -294.665033 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1181.801657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.801657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.001657 (E_RNA) where: Base-Base interactions energy: -665.012 where: short stacking energy: -259.243 Base-Backbone interact. energy: 1.403 local terms energy: -327.393042 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -74.881 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1142.193733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.193733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.793733 (E_RNA) where: Base-Base interactions energy: -644.240 where: short stacking energy: -257.407 Base-Backbone interact. energy: -1.552 local terms energy: -311.001391 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -75.815 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1075.964466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.964466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.964466 (E_RNA) where: Base-Base interactions energy: -608.531 where: short stacking energy: -258.033 Base-Backbone interact. energy: 15.376 local terms energy: -293.809206 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1046.065167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.065167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.065167 (E_RNA) where: Base-Base interactions energy: -585.664 where: short stacking energy: -219.508 Base-Backbone interact. energy: -0.955 local terms energy: -270.446633 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -931.226730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.226730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.826730 (E_RNA) where: Base-Base interactions energy: -508.997 where: short stacking energy: -195.709 Base-Backbone interact. energy: 0.982 local terms energy: -255.811169 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1395.197884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.197884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.597884 (E_RNA) where: Base-Base interactions energy: -823.869 where: short stacking energy: -359.233 Base-Backbone interact. energy: 0.495 local terms energy: -379.223239 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -62.456 tors. eta vs tors. theta energy: -107.421 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1292.619039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.619039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.019039 (E_RNA) where: Base-Base interactions energy: -757.920 where: short stacking energy: -313.835 Base-Backbone interact. energy: -1.421 local terms energy: -349.678535 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -89.555 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1320.319545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.319545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.919545 (E_RNA) where: Base-Base interactions energy: -791.887 where: short stacking energy: -315.589 Base-Backbone interact. energy: 2.783 local terms energy: -336.815993 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -51.963 tors. eta vs tors. theta energy: -88.700 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1265.837885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.837885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.037885 (E_RNA) where: Base-Base interactions energy: -746.160 where: short stacking energy: -313.442 Base-Backbone interact. energy: 0.317 local terms energy: -329.194413 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -91.640 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1178.411630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.411630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.411630 (E_RNA) where: Base-Base interactions energy: -705.644 where: short stacking energy: -286.490 Base-Backbone interact. energy: -2.639 local terms energy: -281.128259 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1169.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.108561 (E_RNA) where: Base-Base interactions energy: -669.415 where: short stacking energy: -281.413 Base-Backbone interact. energy: -1.050 local terms energy: -304.643726 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -78.237 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1141.805311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.805311 (E_RNA) where: Base-Base interactions energy: -665.244 where: short stacking energy: -262.324 Base-Backbone interact. energy: 1.573 local terms energy: -289.134199 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -72.833 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1056.258681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.258681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.258681 (E_RNA) where: Base-Base interactions energy: -608.365 where: short stacking energy: -236.944 Base-Backbone interact. energy: -0.720 local terms energy: -258.172733 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1017.066279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.066279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.266279 (E_RNA) where: Base-Base interactions energy: -579.464 where: short stacking energy: -223.900 Base-Backbone interact. energy: -0.792 local terms energy: -246.010007 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -938.792082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.792082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.592082 (E_RNA) where: Base-Base interactions energy: -525.758 where: short stacking energy: -205.296 Base-Backbone interact. energy: -2.657 local terms energy: -232.176262 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1386.558760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.558760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.158760 (E_RNA) where: Base-Base interactions energy: -810.722 where: short stacking energy: -338.533 Base-Backbone interact. energy: -1.718 local terms energy: -379.719141 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -77.032 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -107.962 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1293.478343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.478343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.278343 (E_RNA) where: Base-Base interactions energy: -770.904 where: short stacking energy: -330.613 Base-Backbone interact. energy: -2.167 local terms energy: -333.207706 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1306.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.581652 (E_RNA) where: Base-Base interactions energy: -772.923 where: short stacking energy: -310.339 Base-Backbone interact. energy: -3.995 local terms energy: -338.663358 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1256.447958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.447958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.847958 (E_RNA) where: Base-Base interactions energy: -729.684 where: short stacking energy: -300.912 Base-Backbone interact. energy: -3.272 local terms energy: -330.892109 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1205.394368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.394368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.394368 (E_RNA) where: Base-Base interactions energy: -692.242 where: short stacking energy: -288.064 Base-Backbone interact. energy: -1.643 local terms energy: -322.508763 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -69.197 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1167.813417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.813417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.013417 (E_RNA) where: Base-Base interactions energy: -669.238 where: short stacking energy: -277.586 Base-Backbone interact. energy: -1.326 local terms energy: -306.448859 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -82.034 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1130.360371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.360371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.960371 (E_RNA) where: Base-Base interactions energy: -676.582 where: short stacking energy: -288.993 Base-Backbone interact. energy: 1.818 local terms energy: -270.196430 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1060.211201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.211201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.211201 (E_RNA) where: Base-Base interactions energy: -583.561 where: short stacking energy: -229.858 Base-Backbone interact. energy: -2.305 local terms energy: -285.344543 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1042.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.763789 (E_RNA) where: Base-Base interactions energy: -579.851 where: short stacking energy: -244.328 Base-Backbone interact. energy: -0.510 local terms energy: -276.402220 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -933.210840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.210840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.410840 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -202.565 Base-Backbone interact. energy: -0.809 local terms energy: -239.869610 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1387.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.676318 (E_RNA) where: Base-Base interactions energy: -823.513 where: short stacking energy: -344.136 Base-Backbone interact. energy: -1.684 local terms energy: -369.478980 where: bonds (distance) C4'-P energy: -70.963 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -78.153 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -100.417 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1324.352343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.352343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.752343 (E_RNA) where: Base-Base interactions energy: -783.124 where: short stacking energy: -318.794 Base-Backbone interact. energy: -1.472 local terms energy: -347.156595 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -70.548 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -90.760 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1298.688723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.688723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.288723 (E_RNA) where: Base-Base interactions energy: -778.901 where: short stacking energy: -323.018 Base-Backbone interact. energy: -0.363 local terms energy: -334.025073 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -73.425 flat angles P-C4'-P energy: -53.583 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1246.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.140471 (E_RNA) where: Base-Base interactions energy: -730.192 where: short stacking energy: -301.250 Base-Backbone interact. energy: -2.087 local terms energy: -323.861044 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -77.340 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -88.010 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1220.064572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.064572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.664572 (E_RNA) where: Base-Base interactions energy: -718.297 where: short stacking energy: -298.866 Base-Backbone interact. energy: 2.539 local terms energy: -309.906919 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -73.315 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1199.431800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.431800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.631800 (E_RNA) where: Base-Base interactions energy: -689.540 where: short stacking energy: -285.742 Base-Backbone interact. energy: -1.040 local terms energy: -318.051857 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1124.955562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.955562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.555562 (E_RNA) where: Base-Base interactions energy: -639.510 where: short stacking energy: -273.457 Base-Backbone interact. energy: -1.336 local terms energy: -298.708765 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -72.130 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1031.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.883941 (E_RNA) where: Base-Base interactions energy: -567.235 where: short stacking energy: -228.045 Base-Backbone interact. energy: -4.105 local terms energy: -271.543371 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -68.624 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1006.758072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.758072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.358072 (E_RNA) where: Base-Base interactions energy: -556.194 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.756 local terms energy: -264.408847 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -71.236 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -945.835298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.835298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.635298 (E_RNA) where: Base-Base interactions energy: -538.714 where: short stacking energy: -203.530 Base-Backbone interact. energy: -0.397 local terms energy: -228.523440 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1369.789604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.789604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.189604 (E_RNA) where: Base-Base interactions energy: -807.205 where: short stacking energy: -334.735 Base-Backbone interact. energy: -1.739 local terms energy: -368.246263 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -97.801 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1304.897882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.897882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.497882 (E_RNA) where: Base-Base interactions energy: -777.565 where: short stacking energy: -331.714 Base-Backbone interact. energy: -0.391 local terms energy: -341.541515 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1312.014035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.014035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.414035 (E_RNA) where: Base-Base interactions energy: -792.251 where: short stacking energy: -318.137 Base-Backbone interact. energy: -2.238 local terms energy: -324.925250 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -84.076 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1243.141135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.141135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.141135 (E_RNA) where: Base-Base interactions energy: -729.211 where: short stacking energy: -292.506 Base-Backbone interact. energy: -0.544 local terms energy: -324.385902 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -76.923 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1211.048492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.048492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.448492 (E_RNA) where: Base-Base interactions energy: -673.542 where: short stacking energy: -280.839 Base-Backbone interact. energy: -1.228 local terms energy: -343.677896 where: bonds (distance) C4'-P energy: -65.985 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1183.326897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.326897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.326897 (E_RNA) where: Base-Base interactions energy: -679.189 where: short stacking energy: -282.319 Base-Backbone interact. energy: -0.622 local terms energy: -314.516079 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -78.776 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1136.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.996212 (E_RNA) where: Base-Base interactions energy: -636.344 where: short stacking energy: -268.419 Base-Backbone interact. energy: 1.503 local terms energy: -316.155474 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -76.780 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1070.344502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.344502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.744502 (E_RNA) where: Base-Base interactions energy: -600.120 where: short stacking energy: -245.700 Base-Backbone interact. energy: -2.506 local terms energy: -275.118119 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1002.122782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.122782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.322782 (E_RNA) where: Base-Base interactions energy: -540.013 where: short stacking energy: -202.844 Base-Backbone interact. energy: 1.183 local terms energy: -272.492419 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -951.330223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.330223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.330223 (E_RNA) where: Base-Base interactions energy: -535.785 where: short stacking energy: -197.836 Base-Backbone interact. energy: 2.328 local terms energy: -237.873211 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1384.480780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.480780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.080780 (E_RNA) where: Base-Base interactions energy: -808.663 where: short stacking energy: -347.035 Base-Backbone interact. energy: -2.423 local terms energy: -378.995024 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -70.929 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -105.476 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1308.472050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.472050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.672050 (E_RNA) where: Base-Base interactions energy: -777.434 where: short stacking energy: -310.962 Base-Backbone interact. energy: -1.690 local terms energy: -338.547896 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -78.575 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1290.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.774077 (E_RNA) where: Base-Base interactions energy: -778.424 where: short stacking energy: -330.077 Base-Backbone interact. energy: -1.818 local terms energy: -328.532049 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -92.033 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1233.463842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.463842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.863842 (E_RNA) where: Base-Base interactions energy: -708.838 where: short stacking energy: -276.771 Base-Backbone interact. energy: -0.645 local terms energy: -331.381106 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1220.328622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.328622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.928622 (E_RNA) where: Base-Base interactions energy: -716.032 where: short stacking energy: -266.665 Base-Backbone interact. energy: -1.048 local terms energy: -308.848560 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1170.798529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.798529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.998529 (E_RNA) where: Base-Base interactions energy: -676.704 where: short stacking energy: -295.485 Base-Backbone interact. energy: -1.439 local terms energy: -301.855573 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1166.951212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.951212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.951212 (E_RNA) where: Base-Base interactions energy: -697.212 where: short stacking energy: -260.461 Base-Backbone interact. energy: 4.908 local terms energy: -285.646788 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1095.138492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.138492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.938492 (E_RNA) where: Base-Base interactions energy: -630.009 where: short stacking energy: -250.318 Base-Backbone interact. energy: 0.230 local terms energy: -278.159295 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1049.509894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.509894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.909894 (E_RNA) where: Base-Base interactions energy: -595.596 where: short stacking energy: -248.220 Base-Backbone interact. energy: -0.678 local terms energy: -269.635773 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -77.810 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -956.103807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.103807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.903807 (E_RNA) where: Base-Base interactions energy: -540.941 where: short stacking energy: -215.225 Base-Backbone interact. energy: -1.184 local terms energy: -226.779032 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1318.452610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.452610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.452610 (E_RNA) where: Base-Base interactions energy: -784.515 where: short stacking energy: -328.109 Base-Backbone interact. energy: 0.781 local terms energy: -345.719107 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1357.015299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.015299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.215299 (E_RNA) where: Base-Base interactions energy: -807.424 where: short stacking energy: -347.177 Base-Backbone interact. energy: -0.370 local terms energy: -358.421529 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -96.911 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1285.752207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.752207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.752207 (E_RNA) where: Base-Base interactions energy: -776.420 where: short stacking energy: -304.995 Base-Backbone interact. energy: -4.647 local terms energy: -315.685638 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -87.206 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1219.252674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.252674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.452674 (E_RNA) where: Base-Base interactions energy: -702.533 where: short stacking energy: -278.787 Base-Backbone interact. energy: -1.724 local terms energy: -324.196586 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1237.397401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.397401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.597401 (E_RNA) where: Base-Base interactions energy: -718.060 where: short stacking energy: -289.613 Base-Backbone interact. energy: -0.969 local terms energy: -327.568937 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -82.398 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1160.259012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.259012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.859012 (E_RNA) where: Base-Base interactions energy: -661.960 where: short stacking energy: -283.491 Base-Backbone interact. energy: 0.642 local terms energy: -304.540743 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -75.983 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1143.853754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.853754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.053754 (E_RNA) where: Base-Base interactions energy: -661.569 where: short stacking energy: -257.841 Base-Backbone interact. energy: 6.250 local terms energy: -297.735379 where: bonds (distance) C4'-P energy: -66.114 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1048.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.247820 (E_RNA) where: Base-Base interactions energy: -591.840 where: short stacking energy: -223.171 Base-Backbone interact. energy: 3.020 local terms energy: -267.427335 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1044.792409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.792409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.992409 (E_RNA) where: Base-Base interactions energy: -577.642 where: short stacking energy: -235.582 Base-Backbone interact. energy: 0.167 local terms energy: -276.517634 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1000.039398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.039398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.639398 (E_RNA) where: Base-Base interactions energy: -558.475 where: short stacking energy: -211.082 Base-Backbone interact. energy: 0.160 local terms energy: -256.323887 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1344.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.870214 (E_RNA) where: Base-Base interactions energy: -780.370 where: short stacking energy: -336.039 Base-Backbone interact. energy: -2.197 local terms energy: -369.303648 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -72.950 flat angles C4'-P-C4' energy: -77.403 flat angles P-C4'-P energy: -58.341 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1352.405325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.405325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.005325 (E_RNA) where: Base-Base interactions energy: -795.307 where: short stacking energy: -326.965 Base-Backbone interact. energy: -1.057 local terms energy: -361.640868 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -75.014 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -51.081 tors. eta vs tors. theta energy: -96.333 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1313.118935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.118935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.918935 (E_RNA) where: Base-Base interactions energy: -787.952 where: short stacking energy: -320.676 Base-Backbone interact. energy: -3.431 local terms energy: -334.535174 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1215.917189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.917189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.917189 (E_RNA) where: Base-Base interactions energy: -705.934 where: short stacking energy: -299.237 Base-Backbone interact. energy: 1.073 local terms energy: -322.055919 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -93.403 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1217.218540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.218540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.418540 (E_RNA) where: Base-Base interactions energy: -728.291 where: short stacking energy: -283.172 Base-Backbone interact. energy: -1.645 local terms energy: -296.482744 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1173.984097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.984097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.984097 (E_RNA) where: Base-Base interactions energy: -690.097 where: short stacking energy: -277.063 Base-Backbone interact. energy: -0.930 local terms energy: -293.956615 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1134.588800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.588800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.188800 (E_RNA) where: Base-Base interactions energy: -664.476 where: short stacking energy: -265.785 Base-Backbone interact. energy: -0.248 local terms energy: -284.464774 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1124.517362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.517362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.717362 (E_RNA) where: Base-Base interactions energy: -655.397 where: short stacking energy: -263.317 Base-Backbone interact. energy: 0.565 local terms energy: -278.885456 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1042.962945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.962945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.362945 (E_RNA) where: Base-Base interactions energy: -573.983 where: short stacking energy: -239.209 Base-Backbone interact. energy: -1.055 local terms energy: -275.325027 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -997.486268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.486268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.086268 (E_RNA) where: Base-Base interactions energy: -556.733 where: short stacking energy: -216.133 Base-Backbone interact. energy: -0.709 local terms energy: -254.644336 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1346.030777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.030777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.430777 (E_RNA) where: Base-Base interactions energy: -791.432 where: short stacking energy: -343.368 Base-Backbone interact. energy: 1.907 local terms energy: -363.905194 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -55.882 tors. eta vs tors. theta energy: -97.649 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1336.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.071185 (E_RNA) where: Base-Base interactions energy: -786.325 where: short stacking energy: -338.660 Base-Backbone interact. energy: 0.325 local terms energy: -358.071545 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -76.931 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1257.621665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.621665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.821665 (E_RNA) where: Base-Base interactions energy: -708.319 where: short stacking energy: -311.725 Base-Backbone interact. energy: -1.596 local terms energy: -356.907442 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -77.771 flat angles C4'-P-C4' energy: -73.600 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -96.725 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1250.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.702696 (E_RNA) where: Base-Base interactions energy: -730.749 where: short stacking energy: -287.005 Base-Backbone interact. energy: 5.744 local terms energy: -341.697387 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -69.890 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -82.962 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1188.690156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.690156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.690156 (E_RNA) where: Base-Base interactions energy: -668.556 where: short stacking energy: -280.140 Base-Backbone interact. energy: -1.295 local terms energy: -329.838890 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1164.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.062017 (E_RNA) where: Base-Base interactions energy: -687.373 where: short stacking energy: -293.203 Base-Backbone interact. energy: -0.094 local terms energy: -284.594948 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1116.626742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.626742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.826742 (E_RNA) where: Base-Base interactions energy: -626.413 where: short stacking energy: -264.125 Base-Backbone interact. energy: 2.608 local terms energy: -302.021619 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -70.548 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1066.422659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.422659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.622659 (E_RNA) where: Base-Base interactions energy: -627.557 where: short stacking energy: -238.144 Base-Backbone interact. energy: -2.363 local terms energy: -245.702711 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1039.808785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.808785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.008785 (E_RNA) where: Base-Base interactions energy: -580.577 where: short stacking energy: -218.864 Base-Backbone interact. energy: -1.836 local terms energy: -266.595574 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -959.433877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.433877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.433877 (E_RNA) where: Base-Base interactions energy: -536.958 where: short stacking energy: -184.557 Base-Backbone interact. energy: 1.135 local terms energy: -243.611187 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1366.320337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.320337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.720337 (E_RNA) where: Base-Base interactions energy: -806.377 where: short stacking energy: -346.082 Base-Backbone interact. energy: -1.639 local terms energy: -365.704322 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -84.013 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -97.673 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1360.491772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.491772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.091772 (E_RNA) where: Base-Base interactions energy: -796.089 where: short stacking energy: -340.261 Base-Backbone interact. energy: -1.590 local terms energy: -368.413243 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -95.037 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1267.609218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.609218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.809218 (E_RNA) where: Base-Base interactions energy: -734.001 where: short stacking energy: -321.032 Base-Backbone interact. energy: -1.293 local terms energy: -341.515177 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -50.060 tors. eta vs tors. theta energy: -96.764 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1239.704450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.704450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.104450 (E_RNA) where: Base-Base interactions energy: -715.338 where: short stacking energy: -283.712 Base-Backbone interact. energy: -0.725 local terms energy: -340.041730 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -90.641 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1233.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.849225 (E_RNA) where: Base-Base interactions energy: -709.743 where: short stacking energy: -306.036 Base-Backbone interact. energy: -0.943 local terms energy: -332.163118 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -79.247 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -88.395 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1203.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.659103 (E_RNA) where: Base-Base interactions energy: -719.188 where: short stacking energy: -286.703 Base-Backbone interact. energy: -1.664 local terms energy: -287.807476 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1105.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.771363 (E_RNA) where: Base-Base interactions energy: -613.183 where: short stacking energy: -253.645 Base-Backbone interact. energy: -1.837 local terms energy: -301.750765 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1056.882675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.882675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.882675 (E_RNA) where: Base-Base interactions energy: -614.724 where: short stacking energy: -243.380 Base-Backbone interact. energy: -1.583 local terms energy: -251.575669 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1055.442768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.442768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.042768 (E_RNA) where: Base-Base interactions energy: -609.547 where: short stacking energy: -250.010 Base-Backbone interact. energy: -1.458 local terms energy: -250.037704 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -958.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.267838 (E_RNA) where: Base-Base interactions energy: -526.625 where: short stacking energy: -207.454 Base-Backbone interact. energy: -1.516 local terms energy: -252.126996 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1378.085872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.085872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.485872 (E_RNA) where: Base-Base interactions energy: -819.674 where: short stacking energy: -342.917 Base-Backbone interact. energy: -0.730 local terms energy: -365.080973 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1328.783920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.783920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.183920 (E_RNA) where: Base-Base interactions energy: -801.692 where: short stacking energy: -314.394 Base-Backbone interact. energy: 1.380 local terms energy: -335.871064 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1261.038869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.038869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.438869 (E_RNA) where: Base-Base interactions energy: -710.297 where: short stacking energy: -316.764 Base-Backbone interact. energy: 0.075 local terms energy: -358.217132 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1252.790945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.790945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.590945 (E_RNA) where: Base-Base interactions energy: -743.753 where: short stacking energy: -304.923 Base-Backbone interact. energy: -3.669 local terms energy: -318.169000 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -92.383 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1206.959404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.959404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.159404 (E_RNA) where: Base-Base interactions energy: -696.121 where: short stacking energy: -293.215 Base-Backbone interact. energy: 0.039 local terms energy: -320.076933 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1214.038973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.038973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.838973 (E_RNA) where: Base-Base interactions energy: -722.269 where: short stacking energy: -300.372 Base-Backbone interact. energy: -2.502 local terms energy: -302.067772 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -78.594 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1078.056938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.056938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.456938 (E_RNA) where: Base-Base interactions energy: -629.251 where: short stacking energy: -254.531 Base-Backbone interact. energy: 0.010 local terms energy: -256.216172 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1067.107266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.107266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.707266 (E_RNA) where: Base-Base interactions energy: -602.680 where: short stacking energy: -235.590 Base-Backbone interact. energy: -0.734 local terms energy: -269.293117 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1062.388004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.388004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.588004 (E_RNA) where: Base-Base interactions energy: -623.651 where: short stacking energy: -253.890 Base-Backbone interact. energy: -0.288 local terms energy: -247.648727 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -969.864900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.864900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.864900 (E_RNA) where: Base-Base interactions energy: -550.221 where: short stacking energy: -216.101 Base-Backbone interact. energy: 0.660 local terms energy: -249.303976 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1367.087046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.087046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.487046 (E_RNA) where: Base-Base interactions energy: -788.352 where: short stacking energy: -349.879 Base-Backbone interact. energy: 0.117 local terms energy: -386.251098 where: bonds (distance) C4'-P energy: -69.351 bonds (distance) P-C4' energy: -77.718 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -57.434 tors. eta vs tors. theta energy: -98.762 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1319.956729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.956729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.156729 (E_RNA) where: Base-Base interactions energy: -787.638 where: short stacking energy: -322.392 Base-Backbone interact. energy: 0.965 local terms energy: -342.483449 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -70.117 flat angles C4'-P-C4' energy: -74.190 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1286.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.580369 (E_RNA) where: Base-Base interactions energy: -753.319 where: short stacking energy: -325.293 Base-Backbone interact. energy: -2.272 local terms energy: -337.989549 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -89.964 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1282.963133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.963133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.363133 (E_RNA) where: Base-Base interactions energy: -762.359 where: short stacking energy: -297.716 Base-Backbone interact. energy: 3.565 local terms energy: -340.569201 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -90.051 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1201.021038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.021038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.621038 (E_RNA) where: Base-Base interactions energy: -686.589 where: short stacking energy: -289.441 Base-Backbone interact. energy: -0.779 local terms energy: -328.253162 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -87.189 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1200.926301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.926301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.126301 (E_RNA) where: Base-Base interactions energy: -699.905 where: short stacking energy: -268.038 Base-Backbone interact. energy: -2.629 local terms energy: -307.591879 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1113.215524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.215524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.815524 (E_RNA) where: Base-Base interactions energy: -622.684 where: short stacking energy: -251.084 Base-Backbone interact. energy: -2.405 local terms energy: -293.726634 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1082.566631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.566631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.766631 (E_RNA) where: Base-Base interactions energy: -609.756 where: short stacking energy: -245.988 Base-Backbone interact. energy: -0.099 local terms energy: -281.911537 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1060.556617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.556617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.956617 (E_RNA) where: Base-Base interactions energy: -616.777 where: short stacking energy: -231.332 Base-Backbone interact. energy: -0.957 local terms energy: -259.222390 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -997.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.578923 (E_RNA) where: Base-Base interactions energy: -565.687 where: short stacking energy: -220.624 Base-Backbone interact. energy: -1.749 local terms energy: -248.142674 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1373.782931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.782931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.382931 (E_RNA) where: Base-Base interactions energy: -831.050 where: short stacking energy: -330.579 Base-Backbone interact. energy: -2.372 local terms energy: -345.960420 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -69.291 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -91.509 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1348.683279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.683279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.083279 (E_RNA) where: Base-Base interactions energy: -792.045 where: short stacking energy: -319.450 Base-Backbone interact. energy: -0.594 local terms energy: -363.444263 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -73.124 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -94.090 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1285.266556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.266556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.866556 (E_RNA) where: Base-Base interactions energy: -747.367 where: short stacking energy: -314.436 Base-Backbone interact. energy: -2.880 local terms energy: -349.619527 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1227.630813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.630813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.830813 (E_RNA) where: Base-Base interactions energy: -712.412 where: short stacking energy: -298.737 Base-Backbone interact. energy: -0.020 local terms energy: -324.399349 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1182.959147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.959147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.359147 (E_RNA) where: Base-Base interactions energy: -676.143 where: short stacking energy: -280.483 Base-Backbone interact. energy: -1.336 local terms energy: -312.879390 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1194.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.820707 (E_RNA) where: Base-Base interactions energy: -684.691 where: short stacking energy: -289.076 Base-Backbone interact. energy: 0.692 local terms energy: -321.822056 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -75.507 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1142.906473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.906473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.106473 (E_RNA) where: Base-Base interactions energy: -660.680 where: short stacking energy: -246.423 Base-Backbone interact. energy: 0.206 local terms energy: -291.631969 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1088.367451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.367451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.767451 (E_RNA) where: Base-Base interactions energy: -618.753 where: short stacking energy: -229.021 Base-Backbone interact. energy: 0.379 local terms energy: -277.393174 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1062.144698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.144698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.344698 (E_RNA) where: Base-Base interactions energy: -604.600 where: short stacking energy: -229.160 Base-Backbone interact. energy: -1.084 local terms energy: -265.661069 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -965.281118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.281118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.281118 (E_RNA) where: Base-Base interactions energy: -554.500 where: short stacking energy: -213.786 Base-Backbone interact. energy: -1.301 local terms energy: -238.479831 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1351.518693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.518693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.118693 (E_RNA) where: Base-Base interactions energy: -796.571 where: short stacking energy: -304.247 Base-Backbone interact. energy: -2.813 local terms energy: -357.734500 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1334.013860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.013860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.413860 (E_RNA) where: Base-Base interactions energy: -785.862 where: short stacking energy: -352.105 Base-Backbone interact. energy: 0.328 local terms energy: -355.879269 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -103.160 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1270.988846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.988846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.388846 (E_RNA) where: Base-Base interactions energy: -755.448 where: short stacking energy: -306.849 Base-Backbone interact. energy: -1.875 local terms energy: -330.066031 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -64.985 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -86.847 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1245.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.072051 (E_RNA) where: Base-Base interactions energy: -718.917 where: short stacking energy: -307.233 Base-Backbone interact. energy: -0.563 local terms energy: -335.591475 where: bonds (distance) C4'-P energy: -64.451 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -86.332 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1177.092380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.092380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.892380 (E_RNA) where: Base-Base interactions energy: -687.838 where: short stacking energy: -270.484 Base-Backbone interact. energy: -2.188 local terms energy: -299.866524 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1180.036306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.036306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.236306 (E_RNA) where: Base-Base interactions energy: -664.407 where: short stacking energy: -277.149 Base-Backbone interact. energy: -0.534 local terms energy: -324.295641 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -70.564 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1127.050812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.050812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.450812 (E_RNA) where: Base-Base interactions energy: -654.740 where: short stacking energy: -255.505 Base-Backbone interact. energy: 3.157 local terms energy: -282.867108 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1071.206944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.206944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.206944 (E_RNA) where: Base-Base interactions energy: -644.626 where: short stacking energy: -237.537 Base-Backbone interact. energy: -0.674 local terms energy: -236.906544 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1038.268734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.268734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.268734 (E_RNA) where: Base-Base interactions energy: -590.527 where: short stacking energy: -222.254 Base-Backbone interact. energy: 3.509 local terms energy: -262.250325 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -973.385707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.385707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.785707 (E_RNA) where: Base-Base interactions energy: -528.678 where: short stacking energy: -200.898 Base-Backbone interact. energy: -0.929 local terms energy: -260.178902 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1391.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.727803 (E_RNA) where: Base-Base interactions energy: -822.362 where: short stacking energy: -360.878 Base-Backbone interact. energy: -1.244 local terms energy: -373.122112 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -83.025 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -107.487 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1327.349755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.349755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.749755 (E_RNA) where: Base-Base interactions energy: -781.390 where: short stacking energy: -306.469 Base-Backbone interact. energy: -0.087 local terms energy: -353.273670 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1276.285745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.285745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.685745 (E_RNA) where: Base-Base interactions energy: -755.560 where: short stacking energy: -311.313 Base-Backbone interact. energy: -2.881 local terms energy: -325.244968 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -56.692 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1264.374700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.374700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.774700 (E_RNA) where: Base-Base interactions energy: -747.960 where: short stacking energy: -312.051 Base-Backbone interact. energy: 1.830 local terms energy: -325.644087 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -56.728 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1205.916190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.916190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.316190 (E_RNA) where: Base-Base interactions energy: -699.795 where: short stacking energy: -277.327 Base-Backbone interact. energy: 1.009 local terms energy: -314.529268 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -76.739 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1155.993771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.993771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.193771 (E_RNA) where: Base-Base interactions energy: -672.721 where: short stacking energy: -256.461 Base-Backbone interact. energy: -1.466 local terms energy: -291.006398 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1126.903800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.903800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.303800 (E_RNA) where: Base-Base interactions energy: -650.477 where: short stacking energy: -255.661 Base-Backbone interact. energy: -0.259 local terms energy: -283.568007 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1060.562011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.562011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.962011 (E_RNA) where: Base-Base interactions energy: -594.546 where: short stacking energy: -232.375 Base-Backbone interact. energy: -0.501 local terms energy: -272.915132 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1050.145280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.145280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.145280 (E_RNA) where: Base-Base interactions energy: -607.583 where: short stacking energy: -240.386 Base-Backbone interact. energy: -0.504 local terms energy: -253.057557 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -999.576800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.576800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.176800 (E_RNA) where: Base-Base interactions energy: -545.671 where: short stacking energy: -220.957 Base-Backbone interact. energy: 2.778 local terms energy: -271.284048 where: bonds (distance) C4'-P energy: -62.057 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1357.877215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.877215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.077215 (E_RNA) where: Base-Base interactions energy: -815.117 where: short stacking energy: -343.267 Base-Backbone interact. energy: -0.713 local terms energy: -351.247917 where: bonds (distance) C4'-P energy: -65.153 bonds (distance) P-C4' energy: -66.261 flat angles C4'-P-C4' energy: -76.979 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1337.720234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.720234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.720234 (E_RNA) where: Base-Base interactions energy: -797.563 where: short stacking energy: -321.092 Base-Backbone interact. energy: 0.013 local terms energy: -351.170762 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -94.018 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1290.496868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.496868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.096868 (E_RNA) where: Base-Base interactions energy: -759.607 where: short stacking energy: -311.443 Base-Backbone interact. energy: -1.423 local terms energy: -335.066592 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -71.221 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -94.229 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1246.238002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.238002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.238002 (E_RNA) where: Base-Base interactions energy: -745.809 where: short stacking energy: -297.207 Base-Backbone interact. energy: -2.857 local terms energy: -308.572253 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1217.216085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.216085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.816085 (E_RNA) where: Base-Base interactions energy: -708.928 where: short stacking energy: -273.185 Base-Backbone interact. energy: -2.581 local terms energy: -311.306831 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1138.989754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.989754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.589754 (E_RNA) where: Base-Base interactions energy: -660.467 where: short stacking energy: -256.956 Base-Backbone interact. energy: -1.732 local terms energy: -282.391145 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1116.019958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.019958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.419958 (E_RNA) where: Base-Base interactions energy: -625.357 where: short stacking energy: -247.861 Base-Backbone interact. energy: -0.508 local terms energy: -297.555448 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1108.943194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.943194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.743194 (E_RNA) where: Base-Base interactions energy: -628.812 where: short stacking energy: -253.933 Base-Backbone interact. energy: 4.825 local terms energy: -297.756127 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1041.218525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.818525 (E_RNA) where: Base-Base interactions energy: -598.810 where: short stacking energy: -232.674 Base-Backbone interact. energy: -2.318 local terms energy: -245.689830 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -57.510 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1027.808026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.808026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.408026 (E_RNA) where: Base-Base interactions energy: -594.653 where: short stacking energy: -238.080 Base-Backbone interact. energy: 0.313 local terms energy: -239.068088 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1357.151146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.151146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.551146 (E_RNA) where: Base-Base interactions energy: -802.921 where: short stacking energy: -337.499 Base-Backbone interact. energy: -0.241 local terms energy: -361.389431 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -61.085 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1346.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.700602 (E_RNA) where: Base-Base interactions energy: -824.051 where: short stacking energy: -335.546 Base-Backbone interact. energy: -0.004 local terms energy: -331.645144 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -91.604 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1270.443936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.443936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.043936 (E_RNA) where: Base-Base interactions energy: -750.346 where: short stacking energy: -311.547 Base-Backbone interact. energy: -1.258 local terms energy: -324.440783 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1253.487508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.487508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.087508 (E_RNA) where: Base-Base interactions energy: -746.078 where: short stacking energy: -298.943 Base-Backbone interact. energy: -2.182 local terms energy: -310.827290 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1194.909397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.909397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.309397 (E_RNA) where: Base-Base interactions energy: -700.829 where: short stacking energy: -280.422 Base-Backbone interact. energy: -1.740 local terms energy: -299.740363 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1131.151750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.151750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.351750 (E_RNA) where: Base-Base interactions energy: -649.062 where: short stacking energy: -271.172 Base-Backbone interact. energy: -1.196 local terms energy: -290.093929 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1152.360301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.360301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.760301 (E_RNA) where: Base-Base interactions energy: -665.228 where: short stacking energy: -273.489 Base-Backbone interact. energy: -1.424 local terms energy: -293.108348 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1069.712676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.712676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.712676 (E_RNA) where: Base-Base interactions energy: -603.879 where: short stacking energy: -240.805 Base-Backbone interact. energy: -0.589 local terms energy: -276.244134 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1017.057771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.057771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.257771 (E_RNA) where: Base-Base interactions energy: -562.919 where: short stacking energy: -218.815 Base-Backbone interact. energy: -0.671 local terms energy: -262.668224 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -978.423765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.423765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.423765 (E_RNA) where: Base-Base interactions energy: -546.084 where: short stacking energy: -207.518 Base-Backbone interact. energy: -0.340 local terms energy: -252.000707 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1352.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.892810 (E_RNA) where: Base-Base interactions energy: -787.929 where: short stacking energy: -335.495 Base-Backbone interact. energy: -1.444 local terms energy: -368.520283 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -80.182 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -99.566 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1344.412718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.412718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.012718 (E_RNA) where: Base-Base interactions energy: -803.585 where: short stacking energy: -316.236 Base-Backbone interact. energy: 0.048 local terms energy: -346.475996 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1292.187865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.187865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.587865 (E_RNA) where: Base-Base interactions energy: -771.085 where: short stacking energy: -304.185 Base-Backbone interact. energy: 5.225 local terms energy: -333.727810 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -86.899 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1235.307419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.307419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.707419 (E_RNA) where: Base-Base interactions energy: -728.113 where: short stacking energy: -292.047 Base-Backbone interact. energy: -1.684 local terms energy: -312.910983 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1197.518875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.518875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.918875 (E_RNA) where: Base-Base interactions energy: -688.392 where: short stacking energy: -279.717 Base-Backbone interact. energy: -1.912 local terms energy: -314.614518 where: bonds (distance) C4'-P energy: -66.145 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1123.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.489427 (E_RNA) where: Base-Base interactions energy: -649.089 where: short stacking energy: -258.207 Base-Backbone interact. energy: -1.142 local terms energy: -282.258236 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1132.145220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.145220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.345220 (E_RNA) where: Base-Base interactions energy: -640.243 where: short stacking energy: -256.964 Base-Backbone interact. energy: 0.989 local terms energy: -302.091298 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1091.490334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.490334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.290334 (E_RNA) where: Base-Base interactions energy: -610.225 where: short stacking energy: -240.143 Base-Backbone interact. energy: -1.045 local terms energy: -293.020771 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1032.226074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.226074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.226074 (E_RNA) where: Base-Base interactions energy: -585.715 where: short stacking energy: -232.680 Base-Backbone interact. energy: -0.033 local terms energy: -257.478601 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1006.200288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.200288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.000288 (E_RNA) where: Base-Base interactions energy: -557.471 where: short stacking energy: -215.400 Base-Backbone interact. energy: -2.034 local terms energy: -259.495138 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1348.968944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.968944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.568944 (E_RNA) where: Base-Base interactions energy: -812.182 where: short stacking energy: -327.976 Base-Backbone interact. energy: 0.382 local terms energy: -342.768937 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -71.511 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -86.757 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1363.091674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.091674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.491674 (E_RNA) where: Base-Base interactions energy: -810.826 where: short stacking energy: -342.135 Base-Backbone interact. energy: 0.677 local terms energy: -360.342629 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -99.236 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1264.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.688936 (E_RNA) where: Base-Base interactions energy: -750.174 where: short stacking energy: -300.013 Base-Backbone interact. energy: -2.714 local terms energy: -322.800830 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -86.508 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1236.729637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.729637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.329637 (E_RNA) where: Base-Base interactions energy: -712.129 where: short stacking energy: -284.723 Base-Backbone interact. energy: 1.123 local terms energy: -340.323467 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -57.251 tors. eta vs tors. theta energy: -91.216 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1193.562728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.562728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.762728 (E_RNA) where: Base-Base interactions energy: -695.739 where: short stacking energy: -272.931 Base-Backbone interact. energy: -1.723 local terms energy: -305.300950 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1154.926188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.926188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.926188 (E_RNA) where: Base-Base interactions energy: -674.231 where: short stacking energy: -266.237 Base-Backbone interact. energy: 1.014 local terms energy: -292.709140 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1124.721769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.721769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.721769 (E_RNA) where: Base-Base interactions energy: -635.435 where: short stacking energy: -269.282 Base-Backbone interact. energy: -1.842 local terms energy: -298.445074 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1076.665083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.665083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.665083 (E_RNA) where: Base-Base interactions energy: -609.999 where: short stacking energy: -225.592 Base-Backbone interact. energy: -0.091 local terms energy: -277.574868 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1013.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.772015 (E_RNA) where: Base-Base interactions energy: -540.982 where: short stacking energy: -207.315 Base-Backbone interact. energy: -2.348 local terms energy: -279.442254 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1018.905735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.905735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.305735 (E_RNA) where: Base-Base interactions energy: -604.488 where: short stacking energy: -235.230 Base-Backbone interact. energy: 1.427 local terms energy: -232.244806 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1351.713434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.713434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.313434 (E_RNA) where: Base-Base interactions energy: -807.276 where: short stacking energy: -332.491 Base-Backbone interact. energy: -3.638 local terms energy: -346.398837 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -82.822 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1358.534248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.534248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.934248 (E_RNA) where: Base-Base interactions energy: -804.665 where: short stacking energy: -354.222 Base-Backbone interact. energy: -0.426 local terms energy: -360.843032 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -76.332 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1259.677774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.677774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.077774 (E_RNA) where: Base-Base interactions energy: -730.810 where: short stacking energy: -312.689 Base-Backbone interact. energy: -1.016 local terms energy: -335.252526 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1237.280458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.280458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.680458 (E_RNA) where: Base-Base interactions energy: -709.179 where: short stacking energy: -296.455 Base-Backbone interact. energy: -1.686 local terms energy: -333.815476 where: bonds (distance) C4'-P energy: -76.597 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -85.288 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1227.752410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.752410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.752410 (E_RNA) where: Base-Base interactions energy: -714.455 where: short stacking energy: -289.609 Base-Backbone interact. energy: -3.184 local terms energy: -321.113835 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1149.400509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.400509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.800509 (E_RNA) where: Base-Base interactions energy: -642.387 where: short stacking energy: -270.159 Base-Backbone interact. energy: 1.260 local terms energy: -315.672657 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -77.163 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1122.309096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.309096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.709096 (E_RNA) where: Base-Base interactions energy: -665.102 where: short stacking energy: -262.559 Base-Backbone interact. energy: -0.035 local terms energy: -264.572784 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1039.377041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.377041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.377041 (E_RNA) where: Base-Base interactions energy: -572.006 where: short stacking energy: -225.130 Base-Backbone interact. energy: 3.139 local terms energy: -281.510015 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1019.826499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.826499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.626499 (E_RNA) where: Base-Base interactions energy: -581.183 where: short stacking energy: -236.908 Base-Backbone interact. energy: 1.086 local terms energy: -252.530149 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1005.657040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.657040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.057040 (E_RNA) where: Base-Base interactions energy: -549.465 where: short stacking energy: -211.176 Base-Backbone interact. energy: -1.059 local terms energy: -262.533032 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1376.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.409632 (E_RNA) where: Base-Base interactions energy: -818.720 where: short stacking energy: -369.622 Base-Backbone interact. energy: -0.828 local terms energy: -365.862111 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -106.379 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1303.528824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.528824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.928824 (E_RNA) where: Base-Base interactions energy: -771.995 where: short stacking energy: -314.939 Base-Backbone interact. energy: -0.921 local terms energy: -338.012762 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -88.062 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1284.866915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.866915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.466915 (E_RNA) where: Base-Base interactions energy: -747.569 where: short stacking energy: -304.168 Base-Backbone interact. energy: 0.320 local terms energy: -343.217770 where: bonds (distance) C4'-P energy: -72.321 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -95.892 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1246.239110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.239110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.639110 (E_RNA) where: Base-Base interactions energy: -724.147 where: short stacking energy: -300.822 Base-Backbone interact. energy: -1.737 local terms energy: -327.754871 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1221.416464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.416464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.816464 (E_RNA) where: Base-Base interactions energy: -713.990 where: short stacking energy: -315.093 Base-Backbone interact. energy: -2.644 local terms energy: -312.182950 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -87.920 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1124.170952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.170952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.770952 (E_RNA) where: Base-Base interactions energy: -659.181 where: short stacking energy: -255.975 Base-Backbone interact. energy: -1.568 local terms energy: -269.021283 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1123.720020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.720020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.920020 (E_RNA) where: Base-Base interactions energy: -627.666 where: short stacking energy: -271.603 Base-Backbone interact. energy: -1.190 local terms energy: -304.064173 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1054.462988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.462988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.662988 (E_RNA) where: Base-Base interactions energy: -594.312 where: short stacking energy: -243.293 Base-Backbone interact. energy: -2.888 local terms energy: -266.462417 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1015.350974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.350974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.150974 (E_RNA) where: Base-Base interactions energy: -564.168 where: short stacking energy: -211.586 Base-Backbone interact. energy: -0.808 local terms energy: -263.174677 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1000.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.242741 (E_RNA) where: Base-Base interactions energy: -564.553 where: short stacking energy: -208.974 Base-Backbone interact. energy: -0.406 local terms energy: -250.283040 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1371.797655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.797655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.197655 (E_RNA) where: Base-Base interactions energy: -824.837 where: short stacking energy: -340.395 Base-Backbone interact. energy: -0.826 local terms energy: -353.533985 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -97.884 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1330.875726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.875726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.075726 (E_RNA) where: Base-Base interactions energy: -796.640 where: short stacking energy: -311.547 Base-Backbone interact. energy: -1.075 local terms energy: -342.361614 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -84.425 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1285.142578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.142578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.742578 (E_RNA) where: Base-Base interactions energy: -759.403 where: short stacking energy: -301.373 Base-Backbone interact. energy: 1.006 local terms energy: -332.345280 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1246.242373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.242373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.642373 (E_RNA) where: Base-Base interactions energy: -723.555 where: short stacking energy: -308.581 Base-Backbone interact. energy: -1.547 local terms energy: -328.540510 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1185.785851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.785851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.985851 (E_RNA) where: Base-Base interactions energy: -696.069 where: short stacking energy: -286.853 Base-Backbone interact. energy: 7.129 local terms energy: -306.046358 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1186.375644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.375644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.775644 (E_RNA) where: Base-Base interactions energy: -694.705 where: short stacking energy: -276.983 Base-Backbone interact. energy: 1.250 local terms energy: -300.321467 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1137.906676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.906676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.106676 (E_RNA) where: Base-Base interactions energy: -659.425 where: short stacking energy: -269.694 Base-Backbone interact. energy: -2.838 local terms energy: -284.842875 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1046.616534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.616534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.816534 (E_RNA) where: Base-Base interactions energy: -583.453 where: short stacking energy: -218.835 Base-Backbone interact. energy: -0.558 local terms energy: -271.805588 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1008.865633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.865633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.065633 (E_RNA) where: Base-Base interactions energy: -565.626 where: short stacking energy: -224.307 Base-Backbone interact. energy: 1.074 local terms energy: -253.514317 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1006.943091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.943091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.743091 (E_RNA) where: Base-Base interactions energy: -584.659 where: short stacking energy: -227.898 Base-Backbone interact. energy: -2.882 local terms energy: -232.202363 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1368.612604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.612604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.212604 (E_RNA) where: Base-Base interactions energy: -808.424 where: short stacking energy: -341.201 Base-Backbone interact. energy: -1.110 local terms energy: -364.678513 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -73.568 flat angles P-C4'-P energy: -56.296 tors. eta vs tors. theta energy: -104.375 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1322.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.628768 (E_RNA) where: Base-Base interactions energy: -781.627 where: short stacking energy: -320.059 Base-Backbone interact. energy: 1.792 local terms energy: -349.792995 where: bonds (distance) C4'-P energy: -71.210 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -88.026 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1275.034620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.034620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.634620 (E_RNA) where: Base-Base interactions energy: -751.814 where: short stacking energy: -321.484 Base-Backbone interact. energy: -1.081 local terms energy: -327.739865 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1242.869600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.869600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.069600 (E_RNA) where: Base-Base interactions energy: -708.483 where: short stacking energy: -289.148 Base-Backbone interact. energy: -1.045 local terms energy: -342.541084 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1198.014368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.014368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.414368 (E_RNA) where: Base-Base interactions energy: -683.658 where: short stacking energy: -281.305 Base-Backbone interact. energy: 1.796 local terms energy: -323.552647 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -71.819 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -79.473 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1150.023335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.023335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.623335 (E_RNA) where: Base-Base interactions energy: -658.720 where: short stacking energy: -286.113 Base-Backbone interact. energy: 0.620 local terms energy: -297.522971 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -79.183 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1111.796442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.796442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.996442 (E_RNA) where: Base-Base interactions energy: -653.062 where: short stacking energy: -275.455 Base-Backbone interact. energy: -1.883 local terms energy: -266.051057 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1078.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.828557 (E_RNA) where: Base-Base interactions energy: -613.304 where: short stacking energy: -224.329 Base-Backbone interact. energy: 0.624 local terms energy: -275.147832 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1040.055198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.055198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.455198 (E_RNA) where: Base-Base interactions energy: -584.781 where: short stacking energy: -241.789 Base-Backbone interact. energy: 2.579 local terms energy: -265.253333 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1011.554887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.554887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.554887 (E_RNA) where: Base-Base interactions energy: -571.160 where: short stacking energy: -210.092 Base-Backbone interact. energy: 1.591 local terms energy: -252.985871 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1349.094353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.094353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.494353 (E_RNA) where: Base-Base interactions energy: -804.835 where: short stacking energy: -319.991 Base-Backbone interact. energy: -0.842 local terms energy: -350.818039 where: bonds (distance) C4'-P energy: -67.496 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1328.597880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.597880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.597880 (E_RNA) where: Base-Base interactions energy: -795.817 where: short stacking energy: -331.343 Base-Backbone interact. energy: 2.729 local terms energy: -346.510316 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -81.222 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -92.342 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1298.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.143334 (E_RNA) where: Base-Base interactions energy: -758.988 where: short stacking energy: -306.968 Base-Backbone interact. energy: -1.523 local terms energy: -343.632350 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -70.778 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -96.807 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1246.841534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.841534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.041534 (E_RNA) where: Base-Base interactions energy: -725.165 where: short stacking energy: -297.863 Base-Backbone interact. energy: -1.781 local terms energy: -329.095525 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1222.851520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.851520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.251520 (E_RNA) where: Base-Base interactions energy: -708.329 where: short stacking energy: -298.817 Base-Backbone interact. energy: -0.584 local terms energy: -321.338510 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1168.709855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.709855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.109855 (E_RNA) where: Base-Base interactions energy: -638.072 where: short stacking energy: -266.779 Base-Backbone interact. energy: 2.257 local terms energy: -340.295361 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -79.204 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1118.512727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.512727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.312727 (E_RNA) where: Base-Base interactions energy: -638.612 where: short stacking energy: -273.952 Base-Backbone interact. energy: -2.504 local terms energy: -290.196662 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1099.193304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.193304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.193304 (E_RNA) where: Base-Base interactions energy: -621.335 where: short stacking energy: -256.684 Base-Backbone interact. energy: -2.899 local terms energy: -285.959375 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1051.443641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.443641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.643641 (E_RNA) where: Base-Base interactions energy: -601.170 where: short stacking energy: -238.503 Base-Backbone interact. energy: 0.337 local terms energy: -259.811392 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1040.328712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.328712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.328712 (E_RNA) where: Base-Base interactions energy: -623.701 where: short stacking energy: -240.828 Base-Backbone interact. energy: 3.090 local terms energy: -239.718576 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1352.775558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.775558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.175558 (E_RNA) where: Base-Base interactions energy: -798.075 where: short stacking energy: -331.763 Base-Backbone interact. energy: -3.165 local terms energy: -358.935837 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -52.331 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1343.852455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.852455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.452455 (E_RNA) where: Base-Base interactions energy: -807.160 where: short stacking energy: -336.243 Base-Backbone interact. energy: -0.411 local terms energy: -341.881902 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -95.596 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1298.261512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.261512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.461512 (E_RNA) where: Base-Base interactions energy: -777.139 where: short stacking energy: -304.211 Base-Backbone interact. energy: -1.221 local terms energy: -329.101765 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1269.847212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.847212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.447212 (E_RNA) where: Base-Base interactions energy: -740.371 where: short stacking energy: -319.931 Base-Backbone interact. energy: -0.905 local terms energy: -334.170696 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -70.714 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -92.188 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1211.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.730017 (E_RNA) where: Base-Base interactions energy: -705.049 where: short stacking energy: -284.382 Base-Backbone interact. energy: -2.386 local terms energy: -313.295150 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -63.390 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1145.873890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.873890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.873890 (E_RNA) where: Base-Base interactions energy: -671.054 where: short stacking energy: -276.275 Base-Backbone interact. energy: -0.425 local terms energy: -285.395089 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1149.333298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.333298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.933298 (E_RNA) where: Base-Base interactions energy: -658.251 where: short stacking energy: -268.983 Base-Backbone interact. energy: -1.183 local terms energy: -304.499675 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1040.072222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.072222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.472222 (E_RNA) where: Base-Base interactions energy: -589.321 where: short stacking energy: -219.094 Base-Backbone interact. energy: -1.339 local terms energy: -265.812600 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1025.107458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.107458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.307458 (E_RNA) where: Base-Base interactions energy: -586.792 where: short stacking energy: -220.837 Base-Backbone interact. energy: 0.775 local terms energy: -248.290753 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1026.300718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.300718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.100718 (E_RNA) where: Base-Base interactions energy: -591.653 where: short stacking energy: -225.548 Base-Backbone interact. energy: -2.014 local terms energy: -245.433765 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1342.538091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.538091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.938091 (E_RNA) where: Base-Base interactions energy: -806.130 where: short stacking energy: -322.077 Base-Backbone interact. energy: -3.833 local terms energy: -339.974521 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -92.907 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1342.147090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.147090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.747090 (E_RNA) where: Base-Base interactions energy: -785.602 where: short stacking energy: -319.745 Base-Backbone interact. energy: -1.354 local terms energy: -360.790350 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -74.806 flat angles P-C4'-P energy: -54.993 tors. eta vs tors. theta energy: -95.176 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1315.236290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.236290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.036290 (E_RNA) where: Base-Base interactions energy: -790.792 where: short stacking energy: -326.619 Base-Backbone interact. energy: -0.518 local terms energy: -336.726847 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -93.312 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1257.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.273321 (E_RNA) where: Base-Base interactions energy: -733.246 where: short stacking energy: -306.234 Base-Backbone interact. energy: -2.014 local terms energy: -331.013441 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1219.982113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.982113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.182113 (E_RNA) where: Base-Base interactions energy: -729.186 where: short stacking energy: -288.915 Base-Backbone interact. energy: -0.325 local terms energy: -299.671468 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1149.561091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.561091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.361091 (E_RNA) where: Base-Base interactions energy: -672.182 where: short stacking energy: -266.162 Base-Backbone interact. energy: -0.369 local terms energy: -289.810941 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1140.045179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.045179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.245179 (E_RNA) where: Base-Base interactions energy: -654.860 where: short stacking energy: -286.633 Base-Backbone interact. energy: -1.435 local terms energy: -292.950424 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1074.445591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.445591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.245591 (E_RNA) where: Base-Base interactions energy: -607.117 where: short stacking energy: -244.752 Base-Backbone interact. energy: -0.534 local terms energy: -279.595120 where: bonds (distance) C4'-P energy: -67.308 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1046.933286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.933286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.733286 (E_RNA) where: Base-Base interactions energy: -590.937 where: short stacking energy: -230.850 Base-Backbone interact. energy: 0.026 local terms energy: -268.822712 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -978.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.653804 (E_RNA) where: Base-Base interactions energy: -550.050 where: short stacking energy: -212.831 Base-Backbone interact. energy: -1.196 local terms energy: -236.407488 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -57.608 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1315.789543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.789543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.189543 (E_RNA) where: Base-Base interactions energy: -784.172 where: short stacking energy: -325.782 Base-Backbone interact. energy: -4.615 local terms energy: -334.403347 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -75.003 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -85.970 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1366.102036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.502036 (E_RNA) where: Base-Base interactions energy: -824.898 where: short stacking energy: -345.383 Base-Backbone interact. energy: -0.546 local terms energy: -348.058302 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -76.669 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -98.417 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1324.269768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.269768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.669768 (E_RNA) where: Base-Base interactions energy: -799.370 where: short stacking energy: -319.931 Base-Backbone interact. energy: -0.672 local terms energy: -331.628245 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -64.095 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -88.711 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1261.801737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.801737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.201737 (E_RNA) where: Base-Base interactions energy: -728.635 where: short stacking energy: -320.041 Base-Backbone interact. energy: -2.312 local terms energy: -338.255020 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -76.588 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -88.836 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1212.831607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.831607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.431607 (E_RNA) where: Base-Base interactions energy: -699.449 where: short stacking energy: -265.583 Base-Backbone interact. energy: 2.006 local terms energy: -329.988245 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1187.995771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.995771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.595771 (E_RNA) where: Base-Base interactions energy: -701.453 where: short stacking energy: -274.030 Base-Backbone interact. energy: -1.748 local terms energy: -290.394919 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1069.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.310646 (E_RNA) where: Base-Base interactions energy: -585.757 where: short stacking energy: -236.496 Base-Backbone interact. energy: -2.190 local terms energy: -292.362858 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1094.988674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.588674 (E_RNA) where: Base-Base interactions energy: -624.928 where: short stacking energy: -258.253 Base-Backbone interact. energy: -1.452 local terms energy: -283.208160 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1006.327093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.327093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.127093 (E_RNA) where: Base-Base interactions energy: -582.515 where: short stacking energy: -217.190 Base-Backbone interact. energy: 4.007 local terms energy: -240.618392 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -972.739093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.739093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.739093 (E_RNA) where: Base-Base interactions energy: -547.829 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.936 local terms energy: -234.973763 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1339.411462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.411462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.811462 (E_RNA) where: Base-Base interactions energy: -788.029 where: short stacking energy: -319.122 Base-Backbone interact. energy: -1.487 local terms energy: -357.295229 where: bonds (distance) C4'-P energy: -74.028 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -75.983 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1331.246606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.246606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.646606 (E_RNA) where: Base-Base interactions energy: -782.156 where: short stacking energy: -334.070 Base-Backbone interact. energy: -1.583 local terms energy: -354.907971 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -93.116 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1304.610443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.610443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.810443 (E_RNA) where: Base-Base interactions energy: -785.175 where: short stacking energy: -306.001 Base-Backbone interact. energy: -1.467 local terms energy: -327.167817 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -89.589 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1256.611210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.611210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.611210 (E_RNA) where: Base-Base interactions energy: -755.759 where: short stacking energy: -298.646 Base-Backbone interact. energy: -1.264 local terms energy: -310.588243 where: bonds (distance) C4'-P energy: -67.697 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1214.367638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.367638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.567638 (E_RNA) where: Base-Base interactions energy: -710.644 where: short stacking energy: -306.583 Base-Backbone interact. energy: -1.089 local terms energy: -311.834151 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1168.182756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.182756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.582756 (E_RNA) where: Base-Base interactions energy: -699.508 where: short stacking energy: -263.781 Base-Backbone interact. energy: -1.028 local terms energy: -275.046419 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1085.461489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.461489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.861489 (E_RNA) where: Base-Base interactions energy: -632.219 where: short stacking energy: -232.037 Base-Backbone interact. energy: 1.758 local terms energy: -271.400839 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1138.384059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.384059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.984059 (E_RNA) where: Base-Base interactions energy: -662.058 where: short stacking energy: -287.153 Base-Backbone interact. energy: 0.307 local terms energy: -291.233484 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1023.747482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.747482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.747482 (E_RNA) where: Base-Base interactions energy: -588.965 where: short stacking energy: -219.785 Base-Backbone interact. energy: -1.943 local terms energy: -243.839387 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -993.905553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.905553 (E_RNA) where: Base-Base interactions energy: -567.948 where: short stacking energy: -227.875 Base-Backbone interact. energy: 3.384 local terms energy: -249.342224 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1356.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.985482 (E_RNA) where: Base-Base interactions energy: -822.453 where: short stacking energy: -318.949 Base-Backbone interact. energy: -1.418 local terms energy: -342.114635 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -66.262 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -80.368 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1359.222870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.222870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.422870 (E_RNA) where: Base-Base interactions energy: -822.793 where: short stacking energy: -342.285 Base-Backbone interact. energy: 0.119 local terms energy: -345.748507 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -101.716 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1299.995882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.995882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.995882 (E_RNA) where: Base-Base interactions energy: -774.264 where: short stacking energy: -321.068 Base-Backbone interact. energy: 0.207 local terms energy: -336.939087 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -86.400 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1257.954336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.954336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.154336 (E_RNA) where: Base-Base interactions energy: -736.505 where: short stacking energy: -302.941 Base-Backbone interact. energy: -2.000 local terms energy: -328.649016 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1201.490858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.490858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.090858 (E_RNA) where: Base-Base interactions energy: -678.680 where: short stacking energy: -285.309 Base-Backbone interact. energy: -2.579 local terms energy: -325.831538 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1165.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.496431 (E_RNA) where: Base-Base interactions energy: -680.083 where: short stacking energy: -275.511 Base-Backbone interact. energy: -1.210 local terms energy: -295.203553 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1149.887341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.887341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.087341 (E_RNA) where: Base-Base interactions energy: -669.756 where: short stacking energy: -285.910 Base-Backbone interact. energy: -0.523 local terms energy: -297.808126 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -88.398 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1060.803437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.803437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.803437 (E_RNA) where: Base-Base interactions energy: -597.677 where: short stacking energy: -250.406 Base-Backbone interact. energy: -0.159 local terms energy: -273.967393 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1029.998356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.998356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.798356 (E_RNA) where: Base-Base interactions energy: -586.181 where: short stacking energy: -212.359 Base-Backbone interact. energy: 3.386 local terms energy: -260.004039 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -979.294805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.294805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.494805 (E_RNA) where: Base-Base interactions energy: -542.498 where: short stacking energy: -200.421 Base-Backbone interact. energy: -1.937 local terms energy: -244.059277 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1366.794168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.794168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.194168 (E_RNA) where: Base-Base interactions energy: -824.814 where: short stacking energy: -327.032 Base-Backbone interact. energy: -4.515 local terms energy: -344.865621 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -71.923 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -79.691 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1381.724191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.724191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.924191 (E_RNA) where: Base-Base interactions energy: -818.591 where: short stacking energy: -354.895 Base-Backbone interact. energy: -2.734 local terms energy: -369.599203 where: bonds (distance) C4'-P energy: -68.505 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -107.354 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1296.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.487765 (E_RNA) where: Base-Base interactions energy: -757.842 where: short stacking energy: -318.212 Base-Backbone interact. energy: -5.013 local terms energy: -344.632788 where: bonds (distance) C4'-P energy: -67.702 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -92.034 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1281.872205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.872205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.472205 (E_RNA) where: Base-Base interactions energy: -754.816 where: short stacking energy: -309.087 Base-Backbone interact. energy: 0.700 local terms energy: -333.356186 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1232.709569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.709569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.109569 (E_RNA) where: Base-Base interactions energy: -708.590 where: short stacking energy: -313.077 Base-Backbone interact. energy: -1.722 local terms energy: -329.797036 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -73.266 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -102.417 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1168.720113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.720113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.720113 (E_RNA) where: Base-Base interactions energy: -695.336 where: short stacking energy: -276.619 Base-Backbone interact. energy: -1.699 local terms energy: -282.685733 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1119.277251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.277251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.077251 (E_RNA) where: Base-Base interactions energy: -644.088 where: short stacking energy: -260.023 Base-Backbone interact. energy: -2.616 local terms energy: -285.373195 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1037.857473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.857473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.257473 (E_RNA) where: Base-Base interactions energy: -579.233 where: short stacking energy: -222.134 Base-Backbone interact. energy: -1.624 local terms energy: -264.400823 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1028.911622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.911622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.111622 (E_RNA) where: Base-Base interactions energy: -586.978 where: short stacking energy: -217.450 Base-Backbone interact. energy: -1.196 local terms energy: -249.937861 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -964.168507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.168507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.568507 (E_RNA) where: Base-Base interactions energy: -551.750 where: short stacking energy: -205.927 Base-Backbone interact. energy: -0.900 local terms energy: -227.919308 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1388.344713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.344713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.544713 (E_RNA) where: Base-Base interactions energy: -828.668 where: short stacking energy: -331.822 Base-Backbone interact. energy: -1.716 local terms energy: -367.160599 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -80.594 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1310.167409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.167409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.167409 (E_RNA) where: Base-Base interactions energy: -792.942 where: short stacking energy: -320.447 Base-Backbone interact. energy: -1.622 local terms energy: -326.603826 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1299.920809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.920809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.120809 (E_RNA) where: Base-Base interactions energy: -760.122 where: short stacking energy: -325.845 Base-Backbone interact. energy: 0.076 local terms energy: -349.074077 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -98.780 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1220.931123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.931123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.931123 (E_RNA) where: Base-Base interactions energy: -711.811 where: short stacking energy: -295.619 Base-Backbone interact. energy: -0.386 local terms energy: -319.734025 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -82.094 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1259.984003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.984003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.384003 (E_RNA) where: Base-Base interactions energy: -735.749 where: short stacking energy: -308.365 Base-Backbone interact. energy: -1.157 local terms energy: -330.478206 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1141.289718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.289718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.089718 (E_RNA) where: Base-Base interactions energy: -667.381 where: short stacking energy: -271.123 Base-Backbone interact. energy: -0.864 local terms energy: -285.844236 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1076.967002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.967002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.167002 (E_RNA) where: Base-Base interactions energy: -593.109 where: short stacking energy: -259.137 Base-Backbone interact. energy: -0.986 local terms energy: -292.072371 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1116.288128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.688128 (E_RNA) where: Base-Base interactions energy: -640.178 where: short stacking energy: -279.326 Base-Backbone interact. energy: 0.389 local terms energy: -283.898721 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -975.704793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.704793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.704793 (E_RNA) where: Base-Base interactions energy: -539.449 where: short stacking energy: -181.427 Base-Backbone interact. energy: 4.417 local terms energy: -251.673389 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1005.743021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.743021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.943021 (E_RNA) where: Base-Base interactions energy: -579.019 where: short stacking energy: -227.270 Base-Backbone interact. energy: 0.254 local terms energy: -236.178181 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1377.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.280291 (E_RNA) where: Base-Base interactions energy: -818.134 where: short stacking energy: -342.167 Base-Backbone interact. energy: -1.048 local terms energy: -364.098563 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -75.729 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1327.986272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.986272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.386272 (E_RNA) where: Base-Base interactions energy: -783.724 where: short stacking energy: -321.373 Base-Backbone interact. energy: -0.611 local terms energy: -351.051178 where: bonds (distance) C4'-P energy: -69.034 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -69.483 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -93.833 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1295.133613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.133613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.733613 (E_RNA) where: Base-Base interactions energy: -781.569 where: short stacking energy: -309.832 Base-Backbone interact. energy: 0.066 local terms energy: -319.230111 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1256.190526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.190526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.190526 (E_RNA) where: Base-Base interactions energy: -740.002 where: short stacking energy: -303.200 Base-Backbone interact. energy: 2.535 local terms energy: -329.724405 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1214.207651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.207651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.207651 (E_RNA) where: Base-Base interactions energy: -715.116 where: short stacking energy: -301.487 Base-Backbone interact. energy: 0.847 local terms energy: -310.938082 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -81.217 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1121.108573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.108573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.308573 (E_RNA) where: Base-Base interactions energy: -644.095 where: short stacking energy: -258.238 Base-Backbone interact. energy: -0.845 local terms energy: -285.368869 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1124.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.110739 (E_RNA) where: Base-Base interactions energy: -639.692 where: short stacking energy: -267.568 Base-Backbone interact. energy: -0.979 local terms energy: -291.440458 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -69.735 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1105.715931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.715931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.115931 (E_RNA) where: Base-Base interactions energy: -622.300 where: short stacking energy: -245.059 Base-Backbone interact. energy: -0.117 local terms energy: -290.698282 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -946.502587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.502587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.902587 (E_RNA) where: Base-Base interactions energy: -537.721 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.094 local terms energy: -216.087875 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1038.682067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.682067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.082067 (E_RNA) where: Base-Base interactions energy: -582.393 where: short stacking energy: -216.887 Base-Backbone interact. energy: 6.236 local terms energy: -269.924667 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1380.778246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.778246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.378246 (E_RNA) where: Base-Base interactions energy: -827.523 where: short stacking energy: -348.567 Base-Backbone interact. energy: -0.798 local terms energy: -358.057995 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1334.806545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.806545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.206545 (E_RNA) where: Base-Base interactions energy: -795.124 where: short stacking energy: -333.578 Base-Backbone interact. energy: -1.449 local terms energy: -345.633538 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -88.967 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1319.221624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.221624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.621624 (E_RNA) where: Base-Base interactions energy: -783.496 where: short stacking energy: -297.114 Base-Backbone interact. energy: -0.877 local terms energy: -342.248559 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -88.861 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1221.903455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.903455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.303455 (E_RNA) where: Base-Base interactions energy: -730.357 where: short stacking energy: -274.183 Base-Backbone interact. energy: 2.045 local terms energy: -300.991693 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1249.140123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.140123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.340123 (E_RNA) where: Base-Base interactions energy: -732.086 where: short stacking energy: -301.352 Base-Backbone interact. energy: -0.441 local terms energy: -325.812982 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -79.528 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1114.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.440001 (E_RNA) where: Base-Base interactions energy: -634.202 where: short stacking energy: -253.928 Base-Backbone interact. energy: -1.233 local terms energy: -290.005699 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -69.738 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1142.406648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.406648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.806648 (E_RNA) where: Base-Base interactions energy: -655.935 where: short stacking energy: -276.089 Base-Backbone interact. energy: -0.618 local terms energy: -293.254177 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -70.020 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1087.109839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.109839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.309839 (E_RNA) where: Base-Base interactions energy: -636.715 where: short stacking energy: -267.708 Base-Backbone interact. energy: -2.778 local terms energy: -256.816347 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1018.158299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.158299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.358299 (E_RNA) where: Base-Base interactions energy: -585.225 where: short stacking energy: -219.417 Base-Backbone interact. energy: -1.418 local terms energy: -240.715818 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -968.855089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.855089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.655089 (E_RNA) where: Base-Base interactions energy: -551.082 where: short stacking energy: -217.412 Base-Backbone interact. energy: 1.676 local terms energy: -232.248577 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1383.974693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.974693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.374693 (E_RNA) where: Base-Base interactions energy: -830.943 where: short stacking energy: -351.476 Base-Backbone interact. energy: 0.684 local terms energy: -361.116520 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -105.719 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1328.594924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.594924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.194924 (E_RNA) where: Base-Base interactions energy: -777.667 where: short stacking energy: -300.762 Base-Backbone interact. energy: -1.182 local terms energy: -355.345770 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -89.047 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1314.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.092709 (E_RNA) where: Base-Base interactions energy: -777.313 where: short stacking energy: -321.933 Base-Backbone interact. energy: 2.187 local terms energy: -344.966368 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -90.927 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1232.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.882564 (E_RNA) where: Base-Base interactions energy: -739.746 where: short stacking energy: -287.808 Base-Backbone interact. energy: -0.949 local terms energy: -306.188065 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -70.157 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1239.073469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.073469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.273469 (E_RNA) where: Base-Base interactions energy: -726.825 where: short stacking energy: -290.582 Base-Backbone interact. energy: 4.026 local terms energy: -325.473770 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -72.211 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1102.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.782158 (E_RNA) where: Base-Base interactions energy: -636.747 where: short stacking energy: -255.334 Base-Backbone interact. energy: 0.813 local terms energy: -275.847289 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1137.228847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.228847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.628847 (E_RNA) where: Base-Base interactions energy: -652.261 where: short stacking energy: -266.389 Base-Backbone interact. energy: -1.848 local terms energy: -299.519210 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1074.864365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.864365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.464365 (E_RNA) where: Base-Base interactions energy: -606.440 where: short stacking energy: -232.734 Base-Backbone interact. energy: 0.718 local terms energy: -283.742037 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1039.015116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.015116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.415116 (E_RNA) where: Base-Base interactions energy: -573.958 where: short stacking energy: -226.726 Base-Backbone interact. energy: -1.153 local terms energy: -280.304001 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1002.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.157957 (E_RNA) where: Base-Base interactions energy: -564.321 where: short stacking energy: -213.361 Base-Backbone interact. energy: -0.071 local terms energy: -256.765211 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1391.593285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.593285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.793285 (E_RNA) where: Base-Base interactions energy: -848.145 where: short stacking energy: -354.688 Base-Backbone interact. energy: -1.443 local terms energy: -351.205151 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -100.410 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1331.194539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.194539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.594539 (E_RNA) where: Base-Base interactions energy: -786.817 where: short stacking energy: -292.460 Base-Backbone interact. energy: -1.224 local terms energy: -350.553016 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -74.923 flat angles P-C4'-P energy: -62.490 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1289.642108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.642108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.242108 (E_RNA) where: Base-Base interactions energy: -743.233 where: short stacking energy: -297.985 Base-Backbone interact. energy: 0.461 local terms energy: -352.470188 where: bonds (distance) C4'-P energy: -74.216 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -90.921 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1239.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.361629 (E_RNA) where: Base-Base interactions energy: -722.005 where: short stacking energy: -282.767 Base-Backbone interact. energy: -1.551 local terms energy: -324.805024 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1205.701887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.701887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.301887 (E_RNA) where: Base-Base interactions energy: -712.572 where: short stacking energy: -287.068 Base-Backbone interact. energy: -1.156 local terms energy: -297.573764 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1116.826493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.826493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.226493 (E_RNA) where: Base-Base interactions energy: -622.405 where: short stacking energy: -252.862 Base-Backbone interact. energy: -0.432 local terms energy: -301.389423 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1171.151132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.151132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.151132 (E_RNA) where: Base-Base interactions energy: -676.870 where: short stacking energy: -262.112 Base-Backbone interact. energy: -0.785 local terms energy: -304.495838 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -77.947 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1117.835185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.835185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.035185 (E_RNA) where: Base-Base interactions energy: -655.694 where: short stacking energy: -258.071 Base-Backbone interact. energy: 0.547 local terms energy: -271.888739 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1035.958365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.958365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.158365 (E_RNA) where: Base-Base interactions energy: -583.101 where: short stacking energy: -237.672 Base-Backbone interact. energy: 1.268 local terms energy: -263.324784 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -978.072061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.072061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.872061 (E_RNA) where: Base-Base interactions energy: -540.585 where: short stacking energy: -199.427 Base-Backbone interact. energy: -1.951 local terms energy: -248.336288 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1378.312662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.312662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.912662 (E_RNA) where: Base-Base interactions energy: -808.147 where: short stacking energy: -336.844 Base-Backbone interact. energy: -1.057 local terms energy: -374.708006 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -100.809 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1306.045389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.045389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.445389 (E_RNA) where: Base-Base interactions energy: -755.082 where: short stacking energy: -326.667 Base-Backbone interact. energy: 0.272 local terms energy: -358.635548 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -80.413 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -94.215 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1286.650722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.650722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.850722 (E_RNA) where: Base-Base interactions energy: -758.767 where: short stacking energy: -311.822 Base-Backbone interact. energy: -2.256 local terms energy: -334.827629 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -90.890 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1242.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.754748 (E_RNA) where: Base-Base interactions energy: -743.285 where: short stacking energy: -307.489 Base-Backbone interact. energy: -1.922 local terms energy: -308.547324 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1199.805927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.805927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.205927 (E_RNA) where: Base-Base interactions energy: -710.158 where: short stacking energy: -285.285 Base-Backbone interact. energy: -0.955 local terms energy: -296.093178 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1191.817425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.817425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.217425 (E_RNA) where: Base-Base interactions energy: -683.152 where: short stacking energy: -286.477 Base-Backbone interact. energy: -0.972 local terms energy: -315.092537 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -86.856 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1103.100517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.100517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.700517 (E_RNA) where: Base-Base interactions energy: -612.765 where: short stacking energy: -257.080 Base-Backbone interact. energy: -1.966 local terms energy: -293.969099 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1099.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.233167 (E_RNA) where: Base-Base interactions energy: -627.713 where: short stacking energy: -249.330 Base-Backbone interact. energy: 2.150 local terms energy: -281.669918 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1022.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.683833 (E_RNA) where: Base-Base interactions energy: -588.773 where: short stacking energy: -237.737 Base-Backbone interact. energy: -1.062 local terms energy: -246.848805 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -979.736279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.736279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.336279 (E_RNA) where: Base-Base interactions energy: -547.011 where: short stacking energy: -209.795 Base-Backbone interact. energy: -1.253 local terms energy: -255.072856 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1376.638326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.638326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.838326 (E_RNA) where: Base-Base interactions energy: -818.575 where: short stacking energy: -347.473 Base-Backbone interact. energy: 0.152 local terms energy: -367.415639 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -72.803 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -99.574 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1331.691605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.691605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.291605 (E_RNA) where: Base-Base interactions energy: -789.649 where: short stacking energy: -316.521 Base-Backbone interact. energy: -0.884 local terms energy: -346.758147 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -87.308 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1308.921640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.921640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.121640 (E_RNA) where: Base-Base interactions energy: -772.558 where: short stacking energy: -318.241 Base-Backbone interact. energy: -1.577 local terms energy: -343.986196 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -93.063 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1229.575067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.575067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.575067 (E_RNA) where: Base-Base interactions energy: -717.184 where: short stacking energy: -296.057 Base-Backbone interact. energy: -1.523 local terms energy: -321.868789 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -68.949 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1202.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.810120 (E_RNA) where: Base-Base interactions energy: -688.055 where: short stacking energy: -279.369 Base-Backbone interact. energy: -1.419 local terms energy: -322.335300 where: bonds (distance) C4'-P energy: -73.811 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -82.706 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1176.291078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.291078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.691078 (E_RNA) where: Base-Base interactions energy: -662.454 where: short stacking energy: -254.277 Base-Backbone interact. energy: -1.146 local terms energy: -320.091006 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -86.894 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1069.186203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.186203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.986203 (E_RNA) where: Base-Base interactions energy: -601.725 where: short stacking energy: -232.621 Base-Backbone interact. energy: -2.306 local terms energy: -277.955075 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1035.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.821759 (E_RNA) where: Base-Base interactions energy: -608.057 where: short stacking energy: -224.795 Base-Backbone interact. energy: -1.800 local terms energy: -245.965500 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1054.497286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.497286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.297286 (E_RNA) where: Base-Base interactions energy: -594.652 where: short stacking energy: -230.265 Base-Backbone interact. energy: -2.621 local terms energy: -270.024226 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1008.990191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.990191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.390191 (E_RNA) where: Base-Base interactions energy: -575.444 where: short stacking energy: -213.563 Base-Backbone interact. energy: -0.593 local terms energy: -249.353245 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1391.830430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.830430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.230430 (E_RNA) where: Base-Base interactions energy: -825.558 where: short stacking energy: -357.191 Base-Backbone interact. energy: -0.327 local terms energy: -373.345436 where: bonds (distance) C4'-P energy: -70.181 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -81.829 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -100.746 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1333.938098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.938098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.538098 (E_RNA) where: Base-Base interactions energy: -781.196 where: short stacking energy: -324.276 Base-Backbone interact. energy: -0.936 local terms energy: -357.405536 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -96.000 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1319.370335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.370335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.970335 (E_RNA) where: Base-Base interactions energy: -767.585 where: short stacking energy: -316.539 Base-Backbone interact. energy: 0.499 local terms energy: -357.885067 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -95.844 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1219.199689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.199689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.599689 (E_RNA) where: Base-Base interactions energy: -716.404 where: short stacking energy: -303.549 Base-Backbone interact. energy: -2.438 local terms energy: -307.757318 where: bonds (distance) C4'-P energy: -62.485 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -79.907 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1239.422208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.422208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.822208 (E_RNA) where: Base-Base interactions energy: -730.092 where: short stacking energy: -300.477 Base-Backbone interact. energy: -2.124 local terms energy: -314.606232 where: bonds (distance) C4'-P energy: -65.421 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1196.971017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.971017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.171017 (E_RNA) where: Base-Base interactions energy: -681.815 where: short stacking energy: -277.930 Base-Backbone interact. energy: -1.164 local terms energy: -323.191969 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1088.529880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.529880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.329880 (E_RNA) where: Base-Base interactions energy: -625.457 where: short stacking energy: -237.574 Base-Backbone interact. energy: -1.044 local terms energy: -274.829048 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1100.588989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.588989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.988989 (E_RNA) where: Base-Base interactions energy: -636.190 where: short stacking energy: -251.308 Base-Backbone interact. energy: -1.672 local terms energy: -270.127527 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1006.132522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.932522 (E_RNA) where: Base-Base interactions energy: -558.859 where: short stacking energy: -209.010 Base-Backbone interact. energy: 5.410 local terms energy: -265.482755 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -67.977 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -990.901874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.901874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.101874 (E_RNA) where: Base-Base interactions energy: -560.973 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.121 local terms energy: -238.007807 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1371.309233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.309233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.909233 (E_RNA) where: Base-Base interactions energy: -809.553 where: short stacking energy: -336.923 Base-Backbone interact. energy: -1.680 local terms energy: -365.675452 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -105.930 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1354.117269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.117269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.717269 (E_RNA) where: Base-Base interactions energy: -816.618 where: short stacking energy: -318.843 Base-Backbone interact. energy: -2.083 local terms energy: -341.016077 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -91.726 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1316.242310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.242310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.842310 (E_RNA) where: Base-Base interactions energy: -777.520 where: short stacking energy: -328.984 Base-Backbone interact. energy: 3.232 local terms energy: -347.554682 where: bonds (distance) C4'-P energy: -70.147 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -56.094 tors. eta vs tors. theta energy: -94.382 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1235.566599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.566599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.766599 (E_RNA) where: Base-Base interactions energy: -717.781 where: short stacking energy: -278.424 Base-Backbone interact. energy: -1.897 local terms energy: -325.088446 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1235.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.751608 (E_RNA) where: Base-Base interactions energy: -738.950 where: short stacking energy: -291.128 Base-Backbone interact. energy: -1.891 local terms energy: -301.910923 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -84.821 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1203.289087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.289087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.689087 (E_RNA) where: Base-Base interactions energy: -669.248 where: short stacking energy: -280.881 Base-Backbone interact. energy: 0.094 local terms energy: -341.535195 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -92.659 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1099.794655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.794655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.194655 (E_RNA) where: Base-Base interactions energy: -633.126 where: short stacking energy: -241.719 Base-Backbone interact. energy: -0.211 local terms energy: -273.857668 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1047.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.554488 (E_RNA) where: Base-Base interactions energy: -574.531 where: short stacking energy: -232.306 Base-Backbone interact. energy: -2.230 local terms energy: -286.793607 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1036.030977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.630977 (E_RNA) where: Base-Base interactions energy: -584.277 where: short stacking energy: -226.808 Base-Backbone interact. energy: 2.242 local terms energy: -259.595544 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -974.072161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.072161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.672161 (E_RNA) where: Base-Base interactions energy: -555.953 where: short stacking energy: -213.560 Base-Backbone interact. energy: -1.370 local terms energy: -231.349149 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1358.595334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.595334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.595334 (E_RNA) where: Base-Base interactions energy: -804.916 where: short stacking energy: -341.773 Base-Backbone interact. energy: 0.831 local terms energy: -365.510741 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1323.452116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.452116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.052116 (E_RNA) where: Base-Base interactions energy: -775.423 where: short stacking energy: -325.750 Base-Backbone interact. energy: -0.970 local terms energy: -352.659521 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -74.842 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -94.648 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1337.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.944088 (E_RNA) where: Base-Base interactions energy: -799.080 where: short stacking energy: -332.805 Base-Backbone interact. energy: -1.021 local terms energy: -346.842664 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1253.954129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.954129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.154129 (E_RNA) where: Base-Base interactions energy: -746.545 where: short stacking energy: -311.491 Base-Backbone interact. energy: -0.194 local terms energy: -316.414842 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1221.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.850520 (E_RNA) where: Base-Base interactions energy: -709.037 where: short stacking energy: -288.003 Base-Backbone interact. energy: -1.132 local terms energy: -322.682003 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1163.904194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.904194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.104194 (E_RNA) where: Base-Base interactions energy: -659.993 where: short stacking energy: -276.794 Base-Backbone interact. energy: 2.509 local terms energy: -315.620017 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -83.871 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1119.983824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.983824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.183824 (E_RNA) where: Base-Base interactions energy: -636.966 where: short stacking energy: -237.927 Base-Backbone interact. energy: -1.667 local terms energy: -290.550735 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1038.091754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.091754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.691754 (E_RNA) where: Base-Base interactions energy: -591.859 where: short stacking energy: -240.541 Base-Backbone interact. energy: 2.051 local terms energy: -262.884015 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1032.745444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.745444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.745444 (E_RNA) where: Base-Base interactions energy: -565.265 where: short stacking energy: -220.431 Base-Backbone interact. energy: -1.807 local terms energy: -276.672799 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -993.442330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.442330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.042330 (E_RNA) where: Base-Base interactions energy: -567.520 where: short stacking energy: -216.876 Base-Backbone interact. energy: 1.456 local terms energy: -241.978090 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1357.851701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.851701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.451701 (E_RNA) where: Base-Base interactions energy: -795.721 where: short stacking energy: -336.208 Base-Backbone interact. energy: -1.655 local terms energy: -366.076459 where: bonds (distance) C4'-P energy: -72.172 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -92.682 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1311.249663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.249663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.649663 (E_RNA) where: Base-Base interactions energy: -779.856 where: short stacking energy: -307.194 Base-Backbone interact. energy: -2.117 local terms energy: -336.676972 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -86.454 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1356.312695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.312695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.912695 (E_RNA) where: Base-Base interactions energy: -820.146 where: short stacking energy: -333.179 Base-Backbone interact. energy: 0.302 local terms energy: -342.068684 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -98.069 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1228.570700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.570700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.370700 (E_RNA) where: Base-Base interactions energy: -719.577 where: short stacking energy: -290.288 Base-Backbone interact. energy: 1.420 local terms energy: -323.214067 where: bonds (distance) C4'-P energy: -65.640 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -78.831 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1205.871452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.871452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.871452 (E_RNA) where: Base-Base interactions energy: -697.232 where: short stacking energy: -289.490 Base-Backbone interact. energy: 3.613 local terms energy: -323.252251 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -84.002 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1194.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.407467 (E_RNA) where: Base-Base interactions energy: -685.565 where: short stacking energy: -280.777 Base-Backbone interact. energy: -4.224 local terms energy: -315.617547 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -75.660 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1132.643147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.643147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.043147 (E_RNA) where: Base-Base interactions energy: -636.507 where: short stacking energy: -251.028 Base-Backbone interact. energy: 0.027 local terms energy: -303.563558 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1033.743563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.743563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.743563 (E_RNA) where: Base-Base interactions energy: -603.500 where: short stacking energy: -228.949 Base-Backbone interact. energy: -1.674 local terms energy: -239.569248 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1018.915808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.915808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.115808 (E_RNA) where: Base-Base interactions energy: -572.585 where: short stacking energy: -218.281 Base-Backbone interact. energy: 1.256 local terms energy: -256.786926 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1009.368862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.368862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.568862 (E_RNA) where: Base-Base interactions energy: -566.775 where: short stacking energy: -244.103 Base-Backbone interact. energy: -1.966 local terms energy: -258.828179 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1356.247980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.247980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.847980 (E_RNA) where: Base-Base interactions energy: -789.374 where: short stacking energy: -337.314 Base-Backbone interact. energy: -1.621 local terms energy: -370.853235 where: bonds (distance) C4'-P energy: -67.214 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -96.664 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1355.135010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.135010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.135010 (E_RNA) where: Base-Base interactions energy: -808.098 where: short stacking energy: -326.068 Base-Backbone interact. energy: 1.527 local terms energy: -359.564310 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -57.877 tors. eta vs tors. theta energy: -88.024 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1314.088838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.088838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.088838 (E_RNA) where: Base-Base interactions energy: -798.424 where: short stacking energy: -329.945 Base-Backbone interact. energy: -0.134 local terms energy: -326.531090 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -95.732 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1248.655210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.655210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.255210 (E_RNA) where: Base-Base interactions energy: -735.435 where: short stacking energy: -283.026 Base-Backbone interact. energy: -0.098 local terms energy: -318.722449 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -86.410 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1209.959087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.959087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.159087 (E_RNA) where: Base-Base interactions energy: -719.600 where: short stacking energy: -300.164 Base-Backbone interact. energy: 0.217 local terms energy: -299.775800 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1143.680450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.680450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.880450 (E_RNA) where: Base-Base interactions energy: -676.000 where: short stacking energy: -284.052 Base-Backbone interact. energy: -2.009 local terms energy: -283.871701 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1116.226099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.226099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.626099 (E_RNA) where: Base-Base interactions energy: -630.201 where: short stacking energy: -254.608 Base-Backbone interact. energy: -1.806 local terms energy: -291.619284 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1054.686276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.686276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.886276 (E_RNA) where: Base-Base interactions energy: -598.479 where: short stacking energy: -252.015 Base-Backbone interact. energy: 2.922 local terms energy: -268.329258 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -76.078 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1052.296965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.296965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.096965 (E_RNA) where: Base-Base interactions energy: -614.796 where: short stacking energy: -242.423 Base-Backbone interact. energy: -0.916 local terms energy: -249.384580 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1022.593558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.593558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.593558 (E_RNA) where: Base-Base interactions energy: -569.133 where: short stacking energy: -211.234 Base-Backbone interact. energy: -2.168 local terms energy: -262.292206 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1357.439008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.439008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.839008 (E_RNA) where: Base-Base interactions energy: -789.627 where: short stacking energy: -337.605 Base-Backbone interact. energy: -1.062 local terms energy: -374.150055 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -72.721 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -55.359 tors. eta vs tors. theta energy: -96.011 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1347.764971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.764971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.164971 (E_RNA) where: Base-Base interactions energy: -804.128 where: short stacking energy: -319.595 Base-Backbone interact. energy: 0.384 local terms energy: -351.421531 where: bonds (distance) C4'-P energy: -74.213 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1332.015799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.015799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.415799 (E_RNA) where: Base-Base interactions energy: -816.347 where: short stacking energy: -327.226 Base-Backbone interact. energy: -1.440 local terms energy: -321.628976 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -95.080 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1266.112315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.912315 (E_RNA) where: Base-Base interactions energy: -730.225 where: short stacking energy: -288.468 Base-Backbone interact. energy: -2.243 local terms energy: -346.444387 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -92.273 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1227.053235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.053235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.853235 (E_RNA) where: Base-Base interactions energy: -727.126 where: short stacking energy: -308.045 Base-Backbone interact. energy: -2.159 local terms energy: -310.567579 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -88.496 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1162.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.023591 (E_RNA) where: Base-Base interactions energy: -682.566 where: short stacking energy: -260.245 Base-Backbone interact. energy: 2.676 local terms energy: -295.133084 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1102.855803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.255803 (E_RNA) where: Base-Base interactions energy: -620.936 where: short stacking energy: -254.190 Base-Backbone interact. energy: 3.377 local terms energy: -292.697621 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1065.535624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.535624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.535624 (E_RNA) where: Base-Base interactions energy: -596.716 where: short stacking energy: -235.043 Base-Backbone interact. energy: 0.138 local terms energy: -279.957647 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1015.464512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.464512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.664512 (E_RNA) where: Base-Base interactions energy: -574.938 where: short stacking energy: -229.953 Base-Backbone interact. energy: -1.867 local terms energy: -256.858803 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -994.793515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.793515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.593515 (E_RNA) where: Base-Base interactions energy: -570.277 where: short stacking energy: -211.327 Base-Backbone interact. energy: -0.288 local terms energy: -237.028316 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1366.966142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.966142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.566142 (E_RNA) where: Base-Base interactions energy: -796.441 where: short stacking energy: -356.893 Base-Backbone interact. energy: -1.610 local terms energy: -374.515595 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -105.836 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1320.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.735410 (E_RNA) where: Base-Base interactions energy: -785.104 where: short stacking energy: -320.967 Base-Backbone interact. energy: -1.924 local terms energy: -340.707773 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -57.473 tors. eta vs tors. theta energy: -91.714 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1303.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.101345 (E_RNA) where: Base-Base interactions energy: -784.587 where: short stacking energy: -334.530 Base-Backbone interact. energy: 4.438 local terms energy: -332.952802 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -70.427 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -94.999 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1281.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.801140 (E_RNA) where: Base-Base interactions energy: -777.163 where: short stacking energy: -316.568 Base-Backbone interact. energy: -1.866 local terms energy: -309.772437 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -91.019 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1244.572631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.572631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.972631 (E_RNA) where: Base-Base interactions energy: -706.145 where: short stacking energy: -282.258 Base-Backbone interact. energy: -1.792 local terms energy: -344.035366 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -92.679 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1174.320743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.320743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.520743 (E_RNA) where: Base-Base interactions energy: -694.593 where: short stacking energy: -264.720 Base-Backbone interact. energy: 1.912 local terms energy: -290.840400 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1098.578630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.578630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.778630 (E_RNA) where: Base-Base interactions energy: -636.911 where: short stacking energy: -246.240 Base-Backbone interact. energy: 2.311 local terms energy: -273.178308 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1085.708386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.708386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.708386 (E_RNA) where: Base-Base interactions energy: -603.791 where: short stacking energy: -237.863 Base-Backbone interact. energy: -0.539 local terms energy: -292.378096 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1021.955855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.955855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.155855 (E_RNA) where: Base-Base interactions energy: -577.830 where: short stacking energy: -244.007 Base-Backbone interact. energy: -1.140 local terms energy: -261.185089 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -975.902663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.902663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.702663 (E_RNA) where: Base-Base interactions energy: -556.894 where: short stacking energy: -213.964 Base-Backbone interact. energy: 0.676 local terms energy: -232.484598 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1369.934613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.934613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.134613 (E_RNA) where: Base-Base interactions energy: -813.088 where: short stacking energy: -352.850 Base-Backbone interact. energy: -2.097 local terms energy: -363.948839 where: bonds (distance) C4'-P energy: -65.906 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1315.294300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.294300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.494300 (E_RNA) where: Base-Base interactions energy: -780.049 where: short stacking energy: -331.379 Base-Backbone interact. energy: -2.766 local terms energy: -341.679067 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -66.659 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1285.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.537851 (E_RNA) where: Base-Base interactions energy: -759.212 where: short stacking energy: -306.735 Base-Backbone interact. energy: 0.661 local terms energy: -332.987496 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -91.545 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1286.479067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.479067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.879067 (E_RNA) where: Base-Base interactions energy: -750.259 where: short stacking energy: -299.077 Base-Backbone interact. energy: 3.539 local terms energy: -347.159666 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1254.408118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.408118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.808118 (E_RNA) where: Base-Base interactions energy: -724.158 where: short stacking energy: -303.169 Base-Backbone interact. energy: -0.967 local terms energy: -336.682665 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -93.674 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1150.160367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.160367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.960367 (E_RNA) where: Base-Base interactions energy: -672.502 where: short stacking energy: -290.894 Base-Backbone interact. energy: -1.268 local terms energy: -298.190351 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1123.694164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.694164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.094164 (E_RNA) where: Base-Base interactions energy: -659.816 where: short stacking energy: -252.181 Base-Backbone interact. energy: -1.808 local terms energy: -278.470485 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1094.737623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.737623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.937623 (E_RNA) where: Base-Base interactions energy: -624.207 where: short stacking energy: -252.203 Base-Backbone interact. energy: -1.902 local terms energy: -277.827883 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1007.718859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.718859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.318859 (E_RNA) where: Base-Base interactions energy: -564.812 where: short stacking energy: -235.956 Base-Backbone interact. energy: 1.531 local terms energy: -259.037856 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -989.311059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.311059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.311059 (E_RNA) where: Base-Base interactions energy: -542.934 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.408 local terms energy: -256.968805 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1372.279229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.279229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.879229 (E_RNA) where: Base-Base interactions energy: -820.601 where: short stacking energy: -356.978 Base-Backbone interact. energy: 0.123 local terms energy: -366.400791 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -71.898 flat angles P-C4'-P energy: -56.193 tors. eta vs tors. theta energy: -106.309 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1320.421063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.421063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.021063 (E_RNA) where: Base-Base interactions energy: -780.800 where: short stacking energy: -310.697 Base-Backbone interact. energy: 1.882 local terms energy: -347.102773 where: bonds (distance) C4'-P energy: -72.150 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1257.143667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.143667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.743667 (E_RNA) where: Base-Base interactions energy: -749.172 where: short stacking energy: -314.342 Base-Backbone interact. energy: 4.023 local terms energy: -317.594269 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -87.959 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1249.613474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.613474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.613474 (E_RNA) where: Base-Base interactions energy: -728.266 where: short stacking energy: -309.567 Base-Backbone interact. energy: 4.292 local terms energy: -336.639987 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -94.196 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1220.667493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.667493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.067493 (E_RNA) where: Base-Base interactions energy: -695.848 where: short stacking energy: -284.768 Base-Backbone interact. energy: -1.010 local terms energy: -331.209844 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -93.151 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1166.355510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.355510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.155510 (E_RNA) where: Base-Base interactions energy: -684.571 where: short stacking energy: -279.391 Base-Backbone interact. energy: -1.344 local terms energy: -293.240706 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -85.367 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1109.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.259427 (E_RNA) where: Base-Base interactions energy: -623.200 where: short stacking energy: -252.590 Base-Backbone interact. energy: 0.125 local terms energy: -297.184557 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1068.280234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.280234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.080234 (E_RNA) where: Base-Base interactions energy: -618.757 where: short stacking energy: -257.156 Base-Backbone interact. energy: 1.009 local terms energy: -263.332169 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1065.068692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.068692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.268692 (E_RNA) where: Base-Base interactions energy: -622.287 where: short stacking energy: -234.473 Base-Backbone interact. energy: -0.932 local terms energy: -260.050026 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -996.591122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.591122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.191122 (E_RNA) where: Base-Base interactions energy: -546.443 where: short stacking energy: -206.233 Base-Backbone interact. energy: 1.301 local terms energy: -266.048956 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1375.666925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.266925 (E_RNA) where: Base-Base interactions energy: -795.468 where: short stacking energy: -340.005 Base-Backbone interact. energy: -0.041 local terms energy: -385.757391 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -63.603 tors. eta vs tors. theta energy: -100.284 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1317.900414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.900414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.500414 (E_RNA) where: Base-Base interactions energy: -780.396 where: short stacking energy: -308.430 Base-Backbone interact. energy: 0.155 local terms energy: -343.259365 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -72.234 flat angles C4'-P-C4' energy: -74.534 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1289.837551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.837551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.237551 (E_RNA) where: Base-Base interactions energy: -753.958 where: short stacking energy: -301.883 Base-Backbone interact. energy: -2.491 local terms energy: -340.787663 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -70.659 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -89.094 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1235.888228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.888228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.288228 (E_RNA) where: Base-Base interactions energy: -717.993 where: short stacking energy: -282.432 Base-Backbone interact. energy: -0.591 local terms energy: -324.704596 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1229.572229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.572229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.772229 (E_RNA) where: Base-Base interactions energy: -715.669 where: short stacking energy: -300.638 Base-Backbone interact. energy: -3.046 local terms energy: -320.057684 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -84.526 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1153.761174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.761174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.561174 (E_RNA) where: Base-Base interactions energy: -687.149 where: short stacking energy: -281.223 Base-Backbone interact. energy: 3.297 local terms energy: -282.708972 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1122.983664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.983664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.183664 (E_RNA) where: Base-Base interactions energy: -647.230 where: short stacking energy: -258.889 Base-Backbone interact. energy: 7.659 local terms energy: -292.612491 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1043.655373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.655373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.655373 (E_RNA) where: Base-Base interactions energy: -577.236 where: short stacking energy: -231.042 Base-Backbone interact. energy: -0.538 local terms energy: -276.881703 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1034.640848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.640848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.640848 (E_RNA) where: Base-Base interactions energy: -584.250 where: short stacking energy: -227.335 Base-Backbone interact. energy: 1.963 local terms energy: -263.353807 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -958.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.220565 (E_RNA) where: Base-Base interactions energy: -524.981 where: short stacking energy: -182.975 Base-Backbone interact. energy: -1.768 local terms energy: -239.471206 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1377.318993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.318993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.318993 (E_RNA) where: Base-Base interactions energy: -809.821 where: short stacking energy: -347.508 Base-Backbone interact. energy: 2.697 local terms energy: -381.194855 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -72.844 flat angles C4'-P-C4' energy: -79.346 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -104.634 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1314.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.630357 (E_RNA) where: Base-Base interactions energy: -780.318 where: short stacking energy: -313.142 Base-Backbone interact. energy: -3.481 local terms energy: -339.830876 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -81.745 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1294.456597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.456597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.856597 (E_RNA) where: Base-Base interactions energy: -777.352 where: short stacking energy: -329.652 Base-Backbone interact. energy: -1.774 local terms energy: -322.730850 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -89.351 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1261.129287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.129287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.929287 (E_RNA) where: Base-Base interactions energy: -739.358 where: short stacking energy: -309.216 Base-Backbone interact. energy: 0.223 local terms energy: -334.794394 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1197.027766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.027766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.027766 (E_RNA) where: Base-Base interactions energy: -698.623 where: short stacking energy: -289.973 Base-Backbone interact. energy: 0.296 local terms energy: -309.701448 where: bonds (distance) C4'-P energy: -65.578 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1117.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.056250 (E_RNA) where: Base-Base interactions energy: -626.874 where: short stacking energy: -260.422 Base-Backbone interact. energy: -0.955 local terms energy: -295.226943 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1109.911513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.911513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.711513 (E_RNA) where: Base-Base interactions energy: -640.027 where: short stacking energy: -243.617 Base-Backbone interact. energy: 1.812 local terms energy: -302.496266 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -74.607 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1053.342377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.342377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.742377 (E_RNA) where: Base-Base interactions energy: -597.254 where: short stacking energy: -232.843 Base-Backbone interact. energy: 3.464 local terms energy: -266.952221 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1014.113672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.113672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.913672 (E_RNA) where: Base-Base interactions energy: -555.171 where: short stacking energy: -216.807 Base-Backbone interact. energy: 0.762 local terms energy: -272.504566 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -988.334067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.334067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.334067 (E_RNA) where: Base-Base interactions energy: -568.530 where: short stacking energy: -200.143 Base-Backbone interact. energy: -1.620 local terms energy: -229.184454 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1377.372130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.372130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.772130 (E_RNA) where: Base-Base interactions energy: -810.380 where: short stacking energy: -329.800 Base-Backbone interact. energy: -1.481 local terms energy: -372.910809 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -72.109 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -98.661 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1311.694934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.694934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.094934 (E_RNA) where: Base-Base interactions energy: -778.008 where: short stacking energy: -316.733 Base-Backbone interact. energy: -0.368 local terms energy: -340.718989 where: bonds (distance) C4'-P energy: -65.058 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -86.487 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1282.824707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.824707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.224707 (E_RNA) where: Base-Base interactions energy: -758.410 where: short stacking energy: -307.571 Base-Backbone interact. energy: -1.129 local terms energy: -330.685066 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1237.944070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.944070 (E_RNA) where: Base-Base interactions energy: -727.974 where: short stacking energy: -287.565 Base-Backbone interact. energy: 1.186 local terms energy: -322.155760 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -76.922 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1161.255695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.255695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.655695 (E_RNA) where: Base-Base interactions energy: -681.475 where: short stacking energy: -269.550 Base-Backbone interact. energy: -0.104 local terms energy: -287.077223 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1186.054270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.054270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.254270 (E_RNA) where: Base-Base interactions energy: -696.188 where: short stacking energy: -280.293 Base-Backbone interact. energy: -1.727 local terms energy: -297.339285 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -75.881 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1084.650445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.650445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.250445 (E_RNA) where: Base-Base interactions energy: -595.216 where: short stacking energy: -235.853 Base-Backbone interact. energy: 1.297 local terms energy: -296.331226 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: -194.400 (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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1106.483389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.483389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.883389 (E_RNA) where: Base-Base interactions energy: -642.870 where: short stacking energy: -260.262 Base-Backbone interact. energy: 0.631 local terms energy: -271.644454 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1020.536633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.536633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.336633 (E_RNA) where: Base-Base interactions energy: -585.666 where: short stacking energy: -227.433 Base-Backbone interact. energy: 0.948 local terms energy: -248.619197 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -989.048949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.048949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.648949 (E_RNA) where: Base-Base interactions energy: -537.809 where: short stacking energy: -203.719 Base-Backbone interact. energy: -1.334 local terms energy: -264.506815 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1399.327611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.327611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.927611 (E_RNA) where: Base-Base interactions energy: -819.682 where: short stacking energy: -330.082 Base-Backbone interact. energy: -0.881 local terms energy: -384.364002 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -83.194 flat angles P-C4'-P energy: -59.945 tors. eta vs tors. theta energy: -100.636 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1306.107528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.107528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.707528 (E_RNA) where: Base-Base interactions energy: -763.958 where: short stacking energy: -314.724 Base-Backbone interact. energy: 0.911 local terms energy: -348.660253 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -71.212 flat angles C4'-P-C4' energy: -82.784 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -87.893 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1305.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.072466 (E_RNA) where: Base-Base interactions energy: -775.911 where: short stacking energy: -299.364 Base-Backbone interact. energy: -0.626 local terms energy: -336.534953 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -85.475 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1264.023678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.023678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.423678 (E_RNA) where: Base-Base interactions energy: -719.546 where: short stacking energy: -305.823 Base-Backbone interact. energy: -2.239 local terms energy: -349.638160 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -97.238 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1168.056329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.056329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.856329 (E_RNA) where: Base-Base interactions energy: -674.192 where: short stacking energy: -271.955 Base-Backbone interact. energy: -0.890 local terms energy: -305.774237 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1180.499802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.499802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.699802 (E_RNA) where: Base-Base interactions energy: -688.779 where: short stacking energy: -285.207 Base-Backbone interact. energy: 2.493 local terms energy: -303.413688 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1081.863309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.863309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.863309 (E_RNA) where: Base-Base interactions energy: -619.443 where: short stacking energy: -231.102 Base-Backbone interact. energy: -1.905 local terms energy: -271.515334 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1081.536794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.536794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.336794 (E_RNA) where: Base-Base interactions energy: -619.785 where: short stacking energy: -240.824 Base-Backbone interact. energy: 3.950 local terms energy: -278.501819 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1004.874779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.874779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.074779 (E_RNA) where: Base-Base interactions energy: -578.538 where: short stacking energy: -212.954 Base-Backbone interact. energy: 0.310 local terms energy: -235.846850 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -993.604582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.604582 (E_RNA) where: Base-Base interactions energy: -563.718 where: short stacking energy: -227.909 Base-Backbone interact. energy: -1.242 local terms energy: -239.644625 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1410.093084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.093084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.293084 (E_RNA) where: Base-Base interactions energy: -834.847 where: short stacking energy: -335.110 Base-Backbone interact. energy: -0.608 local terms energy: -383.837678 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -72.652 flat angles C4'-P-C4' energy: -80.895 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -107.068 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1303.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.166593 (E_RNA) where: Base-Base interactions energy: -771.086 where: short stacking energy: -295.466 Base-Backbone interact. energy: -1.488 local terms energy: -338.592579 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -84.460 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1292.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.334604 (E_RNA) where: Base-Base interactions energy: -752.858 where: short stacking energy: -316.173 Base-Backbone interact. energy: -0.364 local terms energy: -347.113094 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1285.339826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.339826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.739826 (E_RNA) where: Base-Base interactions energy: -771.665 where: short stacking energy: -314.177 Base-Backbone interact. energy: -1.571 local terms energy: -319.503796 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -81.564 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1197.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.547664 (E_RNA) where: Base-Base interactions energy: -701.178 where: short stacking energy: -274.471 Base-Backbone interact. energy: -1.415 local terms energy: -305.954786 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -70.743 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1150.000437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.000437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.400437 (E_RNA) where: Base-Base interactions energy: -659.389 where: short stacking energy: -268.411 Base-Backbone interact. energy: -0.828 local terms energy: -297.183913 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -78.830 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1080.614942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.614942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.814942 (E_RNA) where: Base-Base interactions energy: -615.448 where: short stacking energy: -252.320 Base-Backbone interact. energy: -0.274 local terms energy: -283.093143 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1055.240015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.240015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.440015 (E_RNA) where: Base-Base interactions energy: -611.643 where: short stacking energy: -219.294 Base-Backbone interact. energy: 3.660 local terms energy: -265.456880 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -999.044291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.044291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.844291 (E_RNA) where: Base-Base interactions energy: -568.366 where: short stacking energy: -242.401 Base-Backbone interact. energy: -1.319 local terms energy: -242.158912 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1012.185637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.185637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.785637 (E_RNA) where: Base-Base interactions energy: -570.525 where: short stacking energy: -214.936 Base-Backbone interact. energy: 1.316 local terms energy: -257.576264 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1387.852698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.852698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.852698 (E_RNA) where: Base-Base interactions energy: -822.766 where: short stacking energy: -349.006 Base-Backbone interact. energy: -2.217 local terms energy: -373.870117 where: bonds (distance) C4'-P energy: -72.760 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -60.466 tors. eta vs tors. theta energy: -95.834 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1336.064803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.064803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.464803 (E_RNA) where: Base-Base interactions energy: -788.396 where: short stacking energy: -339.973 Base-Backbone interact. energy: 0.983 local terms energy: -356.052482 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -98.503 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1275.008371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.008371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.008371 (E_RNA) where: Base-Base interactions energy: -752.861 where: short stacking energy: -307.081 Base-Backbone interact. energy: -0.772 local terms energy: -332.374991 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1257.524004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.524004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.724004 (E_RNA) where: Base-Base interactions energy: -731.368 where: short stacking energy: -300.249 Base-Backbone interact. energy: -0.648 local terms energy: -334.707511 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1151.748515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.748515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.348515 (E_RNA) where: Base-Base interactions energy: -655.332 where: short stacking energy: -260.467 Base-Backbone interact. energy: -0.663 local terms energy: -301.353287 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1130.088605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.888605 (E_RNA) where: Base-Base interactions energy: -636.034 where: short stacking energy: -265.301 Base-Backbone interact. energy: -0.166 local terms energy: -306.688088 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1115.331312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.331312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.531312 (E_RNA) where: Base-Base interactions energy: -652.836 where: short stacking energy: -269.688 Base-Backbone interact. energy: 3.588 local terms energy: -284.283741 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1033.895139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.895139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.895139 (E_RNA) where: Base-Base interactions energy: -592.655 where: short stacking energy: -216.933 Base-Backbone interact. energy: -1.427 local terms energy: -250.812346 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1027.386702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.386702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.186702 (E_RNA) where: Base-Base interactions energy: -568.705 where: short stacking energy: -222.229 Base-Backbone interact. energy: 4.297 local terms energy: -275.779216 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -995.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.176006 (E_RNA) where: Base-Base interactions energy: -575.155 where: short stacking energy: -217.961 Base-Backbone interact. energy: 8.128 local terms energy: -248.149059 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1351.062870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.062870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.062870 (E_RNA) where: Base-Base interactions energy: -796.281 where: short stacking energy: -354.835 Base-Backbone interact. energy: -1.664 local terms energy: -364.117787 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -102.812 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1346.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.361917 (E_RNA) where: Base-Base interactions energy: -800.100 where: short stacking energy: -334.609 Base-Backbone interact. energy: -2.044 local terms energy: -350.218152 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1273.201414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.201414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.801414 (E_RNA) where: Base-Base interactions energy: -746.928 where: short stacking energy: -300.394 Base-Backbone interact. energy: -0.998 local terms energy: -330.875609 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -79.679 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1263.609294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.609294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.809294 (E_RNA) where: Base-Base interactions energy: -740.609 where: short stacking energy: -291.909 Base-Backbone interact. energy: 1.972 local terms energy: -334.171594 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1161.080890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.080890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.480890 (E_RNA) where: Base-Base interactions energy: -670.459 where: short stacking energy: -254.037 Base-Backbone interact. energy: -1.268 local terms energy: -296.753842 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -61.313 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1129.186713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.186713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.186713 (E_RNA) where: Base-Base interactions energy: -659.727 where: short stacking energy: -277.544 Base-Backbone interact. energy: 0.634 local terms energy: -281.093579 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -70.270 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1129.763471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.563471 (E_RNA) where: Base-Base interactions energy: -666.397 where: short stacking energy: -259.191 Base-Backbone interact. energy: -0.642 local terms energy: -275.525179 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1088.573099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.573099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.773099 (E_RNA) where: Base-Base interactions energy: -643.676 where: short stacking energy: -233.203 Base-Backbone interact. energy: 0.076 local terms energy: -254.172712 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1021.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.685157 (E_RNA) where: Base-Base interactions energy: -599.844 where: short stacking energy: -219.645 Base-Backbone interact. energy: -4.248 local terms energy: -228.593095 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1038.548615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.548615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.948615 (E_RNA) where: Base-Base interactions energy: -587.184 where: short stacking energy: -223.128 Base-Backbone interact. energy: 4.927 local terms energy: -263.690704 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1361.475940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.475940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.675940 (E_RNA) where: Base-Base interactions energy: -807.803 where: short stacking energy: -330.262 Base-Backbone interact. energy: -2.176 local terms energy: -360.697365 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -70.985 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -99.971 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1335.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.634039 (E_RNA) where: Base-Base interactions energy: -794.914 where: short stacking energy: -337.546 Base-Backbone interact. energy: -1.106 local terms energy: -350.613624 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -73.394 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -95.957 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1296.967829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.967829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.567829 (E_RNA) where: Base-Base interactions energy: -771.376 where: short stacking energy: -297.783 Base-Backbone interact. energy: 0.757 local terms energy: -331.948555 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -77.264 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -89.818 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1286.665553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.665553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.865553 (E_RNA) where: Base-Base interactions energy: -769.178 where: short stacking energy: -307.442 Base-Backbone interact. energy: 0.020 local terms energy: -326.707614 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -90.981 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1189.213928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.213928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.413928 (E_RNA) where: Base-Base interactions energy: -701.504 where: short stacking energy: -282.613 Base-Backbone interact. energy: 0.087 local terms energy: -296.996453 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1150.142085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.142085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.542085 (E_RNA) where: Base-Base interactions energy: -652.432 where: short stacking energy: -269.264 Base-Backbone interact. energy: -0.669 local terms energy: -304.440913 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1124.058356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.058356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.858356 (E_RNA) where: Base-Base interactions energy: -649.863 where: short stacking energy: -279.396 Base-Backbone interact. energy: 0.887 local terms energy: -287.881817 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1109.262260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.262260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.062260 (E_RNA) where: Base-Base interactions energy: -650.383 where: short stacking energy: -257.430 Base-Backbone interact. energy: 1.841 local terms energy: -273.520361 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1015.267162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.267162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.267162 (E_RNA) where: Base-Base interactions energy: -572.376 where: short stacking energy: -226.290 Base-Backbone interact. energy: 0.075 local terms energy: -253.966450 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -990.508975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.508975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.908975 (E_RNA) where: Base-Base interactions energy: -554.700 where: short stacking energy: -211.175 Base-Backbone interact. energy: -1.599 local terms energy: -250.610352 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1381.192294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.192294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.592294 (E_RNA) where: Base-Base interactions energy: -822.497 where: short stacking energy: -349.169 Base-Backbone interact. energy: -0.308 local terms energy: -365.787705 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -101.053 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1322.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.127015 (E_RNA) where: Base-Base interactions energy: -771.089 where: short stacking energy: -324.839 Base-Backbone interact. energy: -0.548 local terms energy: -361.490333 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -99.053 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1283.350446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.350446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.950446 (E_RNA) where: Base-Base interactions energy: -753.992 where: short stacking energy: -316.671 Base-Backbone interact. energy: -0.018 local terms energy: -334.940126 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -67.412 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -83.318 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1245.180632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.180632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.380632 (E_RNA) where: Base-Base interactions energy: -726.995 where: short stacking energy: -299.247 Base-Backbone interact. energy: 0.140 local terms energy: -327.525336 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -88.638 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1209.139672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.139672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.739672 (E_RNA) where: Base-Base interactions energy: -714.408 where: short stacking energy: -286.931 Base-Backbone interact. energy: -0.939 local terms energy: -308.392311 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -80.840 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1145.391578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.391578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.991578 (E_RNA) where: Base-Base interactions energy: -643.559 where: short stacking energy: -257.412 Base-Backbone interact. energy: -0.339 local terms energy: -307.093503 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1142.391482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.391482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.191482 (E_RNA) where: Base-Base interactions energy: -678.013 where: short stacking energy: -257.858 Base-Backbone interact. energy: -3.953 local terms energy: -273.225905 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -63.759 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1077.336184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.336184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.736184 (E_RNA) where: Base-Base interactions energy: -601.280 where: short stacking energy: -251.490 Base-Backbone interact. energy: -0.928 local terms energy: -291.528745 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1016.898344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.898344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.098344 (E_RNA) where: Base-Base interactions energy: -583.259 where: short stacking energy: -202.978 Base-Backbone interact. energy: 0.029 local terms energy: -242.868048 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1063.936671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.936671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.336671 (E_RNA) where: Base-Base interactions energy: -613.840 where: short stacking energy: -241.941 Base-Backbone interact. energy: 0.725 local terms energy: -267.221565 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1356.954123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.954123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.554123 (E_RNA) where: Base-Base interactions energy: -793.122 where: short stacking energy: -332.376 Base-Backbone interact. energy: -0.731 local terms energy: -368.700593 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -57.668 tors. eta vs tors. theta energy: -98.333 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1318.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.028265 (E_RNA) where: Base-Base interactions energy: -785.097 where: short stacking energy: -326.225 Base-Backbone interact. energy: 1.082 local terms energy: -342.013528 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1268.734007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.734007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.334007 (E_RNA) where: Base-Base interactions energy: -747.821 where: short stacking energy: -293.252 Base-Backbone interact. energy: -1.475 local terms energy: -325.038738 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1255.628868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.628868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.028868 (E_RNA) where: Base-Base interactions energy: -725.510 where: short stacking energy: -323.691 Base-Backbone interact. energy: 0.911 local terms energy: -338.429620 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -93.499 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1208.253501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.253501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.653501 (E_RNA) where: Base-Base interactions energy: -710.115 where: short stacking energy: -288.758 Base-Backbone interact. energy: -1.425 local terms energy: -304.112788 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -79.924 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1183.455305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.455305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.655305 (E_RNA) where: Base-Base interactions energy: -700.396 where: short stacking energy: -289.526 Base-Backbone interact. energy: -1.248 local terms energy: -291.011519 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1098.349921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.349921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.149921 (E_RNA) where: Base-Base interactions energy: -638.853 where: short stacking energy: -265.914 Base-Backbone interact. energy: 1.887 local terms energy: -274.184244 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1098.458905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.458905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.458905 (E_RNA) where: Base-Base interactions energy: -629.482 where: short stacking energy: -249.265 Base-Backbone interact. energy: 2.119 local terms energy: -282.096645 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1013.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.749293 (E_RNA) where: Base-Base interactions energy: -551.688 where: short stacking energy: -195.542 Base-Backbone interact. energy: -1.410 local terms energy: -269.651295 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1002.624826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.624826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.824826 (E_RNA) where: Base-Base interactions energy: -574.550 where: short stacking energy: -209.598 Base-Backbone interact. energy: 0.176 local terms energy: -246.450976 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1371.356981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.356981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.756981 (E_RNA) where: Base-Base interactions energy: -822.087 where: short stacking energy: -351.284 Base-Backbone interact. energy: -1.471 local terms energy: -355.199629 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -101.404 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1304.396051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.396051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.796051 (E_RNA) where: Base-Base interactions energy: -764.295 where: short stacking energy: -324.953 Base-Backbone interact. energy: -0.640 local terms energy: -346.860700 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -96.072 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1268.663507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.663507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.463507 (E_RNA) where: Base-Base interactions energy: -743.443 where: short stacking energy: -307.752 Base-Backbone interact. energy: -1.276 local terms energy: -336.743717 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1259.512181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.512181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.712181 (E_RNA) where: Base-Base interactions energy: -762.679 where: short stacking energy: -298.841 Base-Backbone interact. energy: 2.089 local terms energy: -308.121885 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1197.500796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.500796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.900796 (E_RNA) where: Base-Base interactions energy: -692.826 where: short stacking energy: -278.624 Base-Backbone interact. energy: -2.254 local terms energy: -309.820472 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1209.278663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.278663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.278663 (E_RNA) where: Base-Base interactions energy: -693.251 where: short stacking energy: -280.813 Base-Backbone interact. energy: 3.338 local terms energy: -330.365172 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1118.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.660784 (E_RNA) where: Base-Base interactions energy: -629.085 where: short stacking energy: -256.999 Base-Backbone interact. energy: 4.562 local terms energy: -303.138577 where: bonds (distance) C4'-P energy: -59.603 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1091.946134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.946134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.146134 (E_RNA) where: Base-Base interactions energy: -625.439 where: short stacking energy: -249.195 Base-Backbone interact. energy: 0.072 local terms energy: -275.779762 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1022.325297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.325297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.525297 (E_RNA) where: Base-Base interactions energy: -564.711 where: short stacking energy: -228.105 Base-Backbone interact. energy: -0.397 local terms energy: -266.417401 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1001.940267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.940267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.540267 (E_RNA) where: Base-Base interactions energy: -571.745 where: short stacking energy: -231.785 Base-Backbone interact. energy: -1.326 local terms energy: -243.469631 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1393.396894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.396894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.796894 (E_RNA) where: Base-Base interactions energy: -830.726 where: short stacking energy: -342.706 Base-Backbone interact. energy: -1.062 local terms energy: -369.008517 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -104.036 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1316.629349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.629349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.029349 (E_RNA) where: Base-Base interactions energy: -778.568 where: short stacking energy: -321.282 Base-Backbone interact. energy: 0.525 local terms energy: -345.985754 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -97.480 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1292.757672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.757672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.957672 (E_RNA) where: Base-Base interactions energy: -739.003 where: short stacking energy: -325.188 Base-Backbone interact. energy: -0.140 local terms energy: -362.814663 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -74.607 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1209.639287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.639287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.039287 (E_RNA) where: Base-Base interactions energy: -698.574 where: short stacking energy: -286.776 Base-Backbone interact. energy: 1.930 local terms energy: -320.394824 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1229.403618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.403618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.803618 (E_RNA) where: Base-Base interactions energy: -733.662 where: short stacking energy: -296.492 Base-Backbone interact. energy: 2.593 local terms energy: -305.735553 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -83.596 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1193.522571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.522571 (E_RNA) where: Base-Base interactions energy: -698.736 where: short stacking energy: -279.229 Base-Backbone interact. energy: 5.241 local terms energy: -311.027220 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1117.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.205333 (E_RNA) where: Base-Base interactions energy: -662.793 where: short stacking energy: -257.851 Base-Backbone interact. energy: -2.314 local terms energy: -260.098435 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1085.071956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.071956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.471956 (E_RNA) where: Base-Base interactions energy: -604.933 where: short stacking energy: -256.596 Base-Backbone interact. energy: -1.424 local terms energy: -286.114310 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1032.547924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.547924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.547924 (E_RNA) where: Base-Base interactions energy: -577.715 where: short stacking energy: -211.650 Base-Backbone interact. energy: -1.103 local terms energy: -264.730262 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1035.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.995271 (E_RNA) where: Base-Base interactions energy: -607.806 where: short stacking energy: -208.238 Base-Backbone interact. energy: -0.220 local terms energy: -243.969275 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1385.862064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.862064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.462064 (E_RNA) where: Base-Base interactions energy: -819.675 where: short stacking energy: -350.049 Base-Backbone interact. energy: -0.138 local terms energy: -371.649775 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -71.691 flat angles C4'-P-C4' energy: -84.679 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -107.706 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1329.538207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.538207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.738207 (E_RNA) where: Base-Base interactions energy: -785.894 where: short stacking energy: -325.750 Base-Backbone interact. energy: -0.725 local terms energy: -352.119544 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -102.210 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1277.524677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.524677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.124677 (E_RNA) where: Base-Base interactions energy: -748.575 where: short stacking energy: -317.331 Base-Backbone interact. energy: -0.169 local terms energy: -334.380309 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -60.646 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1230.943729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.943729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.543729 (E_RNA) where: Base-Base interactions energy: -712.632 where: short stacking energy: -286.670 Base-Backbone interact. energy: -1.559 local terms energy: -322.352888 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -79.949 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1184.300351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.300351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.300351 (E_RNA) where: Base-Base interactions energy: -696.659 where: short stacking energy: -296.841 Base-Backbone interact. energy: 2.794 local terms energy: -301.435730 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1193.348695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.348695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.948695 (E_RNA) where: Base-Base interactions energy: -694.996 where: short stacking energy: -273.169 Base-Backbone interact. energy: -1.327 local terms energy: -311.625517 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -79.397 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1111.507302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.507302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.707302 (E_RNA) where: Base-Base interactions energy: -618.792 where: short stacking energy: -267.336 Base-Backbone interact. energy: -1.038 local terms energy: -300.877462 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1079.079140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.079140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.079140 (E_RNA) where: Base-Base interactions energy: -629.575 where: short stacking energy: -254.602 Base-Backbone interact. energy: 1.259 local terms energy: -261.763014 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1042.143786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.143786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.143786 (E_RNA) where: Base-Base interactions energy: -611.728 where: short stacking energy: -223.931 Base-Backbone interact. energy: -1.938 local terms energy: -239.477450 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1038.069641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.069641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.869641 (E_RNA) where: Base-Base interactions energy: -588.498 where: short stacking energy: -221.169 Base-Backbone interact. energy: -2.485 local terms energy: -259.887145 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -73.188 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1355.141730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.141730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.341730 (E_RNA) where: Base-Base interactions energy: -804.118 where: short stacking energy: -342.641 Base-Backbone interact. energy: -0.615 local terms energy: -359.608922 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -75.636 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -92.283 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1349.760153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.760153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.160153 (E_RNA) where: Base-Base interactions energy: -799.253 where: short stacking energy: -339.829 Base-Backbone interact. energy: -0.223 local terms energy: -357.684075 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -98.965 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1304.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.519738 (E_RNA) where: Base-Base interactions energy: -748.391 where: short stacking energy: -321.946 Base-Backbone interact. energy: 0.093 local terms energy: -363.221829 where: bonds (distance) C4'-P energy: -66.793 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -78.456 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -97.702 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1215.921131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.921131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.121131 (E_RNA) where: Base-Base interactions energy: -715.560 where: short stacking energy: -290.340 Base-Backbone interact. energy: -0.046 local terms energy: -309.514886 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1181.857442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.857442 (E_RNA) where: Base-Base interactions energy: -681.731 where: short stacking energy: -277.141 Base-Backbone interact. energy: 2.507 local terms energy: -313.632923 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1170.485727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.485727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.885727 (E_RNA) where: Base-Base interactions energy: -676.934 where: short stacking energy: -277.739 Base-Backbone interact. energy: -0.454 local terms energy: -300.497588 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1165.983495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.983495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.583495 (E_RNA) where: Base-Base interactions energy: -693.493 where: short stacking energy: -275.158 Base-Backbone interact. energy: -1.445 local terms energy: -276.645242 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1069.917080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.917080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.117080 (E_RNA) where: Base-Base interactions energy: -634.966 where: short stacking energy: -269.365 Base-Backbone interact. energy: 2.482 local terms energy: -246.632563 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1003.925383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.925383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.125383 (E_RNA) where: Base-Base interactions energy: -563.900 where: short stacking energy: -217.373 Base-Backbone interact. energy: -1.196 local terms energy: -248.029528 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1034.700329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.100329 (E_RNA) where: Base-Base interactions energy: -592.485 where: short stacking energy: -210.483 Base-Backbone interact. energy: 2.702 local terms energy: -252.316709 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1364.613278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.613278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.013278 (E_RNA) where: Base-Base interactions energy: -804.057 where: short stacking energy: -335.351 Base-Backbone interact. energy: -1.602 local terms energy: -366.354547 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -73.966 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -98.703 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1324.796609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.796609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.996609 (E_RNA) where: Base-Base interactions energy: -779.797 where: short stacking energy: -335.806 Base-Backbone interact. energy: -0.535 local terms energy: -353.664771 where: bonds (distance) C4'-P energy: -71.330 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -93.977 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1320.178371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.178371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.578371 (E_RNA) where: Base-Base interactions energy: -773.890 where: short stacking energy: -331.962 Base-Backbone interact. energy: -0.676 local terms energy: -353.012366 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -101.397 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1215.361619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.561619 (E_RNA) where: Base-Base interactions energy: -712.033 where: short stacking energy: -294.366 Base-Backbone interact. energy: -1.707 local terms energy: -310.821203 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -79.652 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1193.145753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.145753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.145753 (E_RNA) where: Base-Base interactions energy: -705.451 where: short stacking energy: -294.668 Base-Backbone interact. energy: -1.179 local terms energy: -297.515170 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1168.181236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.181236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.581236 (E_RNA) where: Base-Base interactions energy: -680.109 where: short stacking energy: -290.761 Base-Backbone interact. energy: -2.702 local terms energy: -301.769968 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1127.488918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.488918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.688918 (E_RNA) where: Base-Base interactions energy: -659.878 where: short stacking energy: -266.810 Base-Backbone interact. energy: -0.391 local terms energy: -276.420320 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1068.061882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.061882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.061882 (E_RNA) where: Base-Base interactions energy: -625.811 where: short stacking energy: -255.920 Base-Backbone interact. energy: 5.075 local terms energy: -267.326249 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1032.543786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.543786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.543786 (E_RNA) where: Base-Base interactions energy: -585.314 where: short stacking energy: -234.054 Base-Backbone interact. energy: 0.692 local terms energy: -258.921686 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -993.144142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.144142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.744142 (E_RNA) where: Base-Base interactions energy: -551.840 where: short stacking energy: -209.911 Base-Backbone interact. energy: 2.070 local terms energy: -257.974033 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1377.565236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.565236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.565236 (E_RNA) where: Base-Base interactions energy: -820.378 where: short stacking energy: -336.192 Base-Backbone interact. energy: -3.604 local terms energy: -364.583208 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -74.422 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -99.285 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1329.717659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.717659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.317659 (E_RNA) where: Base-Base interactions energy: -766.800 where: short stacking energy: -343.636 Base-Backbone interact. energy: 0.284 local terms energy: -368.801555 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -99.995 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1302.072306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.072306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.672306 (E_RNA) where: Base-Base interactions energy: -767.099 where: short stacking energy: -338.544 Base-Backbone interact. energy: -0.240 local terms energy: -340.333032 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -93.177 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1246.149100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.149100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.749100 (E_RNA) where: Base-Base interactions energy: -735.004 where: short stacking energy: -329.649 Base-Backbone interact. energy: -1.577 local terms energy: -315.168209 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1224.825094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.825094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.425094 (E_RNA) where: Base-Base interactions energy: -715.976 where: short stacking energy: -296.111 Base-Backbone interact. energy: -0.409 local terms energy: -314.039288 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1140.466856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.466856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.666856 (E_RNA) where: Base-Base interactions energy: -643.721 where: short stacking energy: -283.346 Base-Backbone interact. energy: -0.915 local terms energy: -305.030020 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1118.904446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.904446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.104446 (E_RNA) where: Base-Base interactions energy: -639.746 where: short stacking energy: -255.459 Base-Backbone interact. energy: 3.644 local terms energy: -292.001942 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1075.539750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.539750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.139750 (E_RNA) where: Base-Base interactions energy: -629.513 where: short stacking energy: -254.356 Base-Backbone interact. energy: -1.942 local terms energy: -249.684733 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1068.893829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.893829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.693829 (E_RNA) where: Base-Base interactions energy: -626.820 where: short stacking energy: -241.671 Base-Backbone interact. energy: -0.542 local terms energy: -254.332338 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -997.606255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.606255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.006255 (E_RNA) where: Base-Base interactions energy: -566.810 where: short stacking energy: -212.963 Base-Backbone interact. energy: 0.302 local terms energy: -238.497999 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1380.443423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.443423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.043423 (E_RNA) where: Base-Base interactions energy: -817.834 where: short stacking energy: -353.551 Base-Backbone interact. energy: -0.913 local terms energy: -367.296886 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1315.611167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.611167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.211167 (E_RNA) where: Base-Base interactions energy: -757.371 where: short stacking energy: -340.587 Base-Backbone interact. energy: -2.551 local terms energy: -361.288482 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -67.857 flat angles C4'-P-C4' energy: -81.350 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -103.274 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1306.828003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.828003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.828003 (E_RNA) where: Base-Base interactions energy: -750.766 where: short stacking energy: -318.048 Base-Backbone interact. energy: -2.162 local terms energy: -364.899581 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -93.347 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1226.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.271876 (E_RNA) where: Base-Base interactions energy: -698.104 where: short stacking energy: -284.151 Base-Backbone interact. energy: -1.330 local terms energy: -334.838289 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -90.708 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1179.543464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.543464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.543464 (E_RNA) where: Base-Base interactions energy: -671.615 where: short stacking energy: -253.172 Base-Backbone interact. energy: -0.093 local terms energy: -318.835627 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1134.125423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.125423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.925423 (E_RNA) where: Base-Base interactions energy: -646.279 where: short stacking energy: -264.969 Base-Backbone interact. energy: -1.241 local terms energy: -299.405713 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -70.817 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1143.582090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.582090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.982090 (E_RNA) where: Base-Base interactions energy: -658.796 where: short stacking energy: -263.984 Base-Backbone interact. energy: 0.861 local terms energy: -293.047241 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1098.375444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.375444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.375444 (E_RNA) where: Base-Base interactions energy: -635.315 where: short stacking energy: -257.712 Base-Backbone interact. energy: -0.254 local terms energy: -273.807064 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1068.463088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.463088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.263088 (E_RNA) where: Base-Base interactions energy: -623.282 where: short stacking energy: -238.208 Base-Backbone interact. energy: -0.786 local terms energy: -257.194958 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1010.392723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.392723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.592723 (E_RNA) where: Base-Base interactions energy: -557.446 where: short stacking energy: -202.469 Base-Backbone interact. energy: -2.911 local terms energy: -259.235762 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1385.773310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.773310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.173310 (E_RNA) where: Base-Base interactions energy: -811.962 where: short stacking energy: -342.595 Base-Backbone interact. energy: 1.563 local terms energy: -382.774427 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -76.415 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -106.017 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1332.461966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.461966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.061966 (E_RNA) where: Base-Base interactions energy: -785.854 where: short stacking energy: -338.803 Base-Backbone interact. energy: -0.043 local terms energy: -352.165262 where: bonds (distance) C4'-P energy: -67.033 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -78.807 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -100.455 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1278.961039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.961039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.161039 (E_RNA) where: Base-Base interactions energy: -748.449 where: short stacking energy: -303.517 Base-Backbone interact. energy: 1.279 local terms energy: -340.991365 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -81.693 flat angles P-C4'-P energy: -53.604 tors. eta vs tors. theta energy: -84.621 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1223.960311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.960311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.560311 (E_RNA) where: Base-Base interactions energy: -717.329 where: short stacking energy: -309.099 Base-Backbone interact. energy: -1.463 local terms energy: -310.768644 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1163.001412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.001412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.801412 (E_RNA) where: Base-Base interactions energy: -664.147 where: short stacking energy: -277.489 Base-Backbone interact. energy: -1.539 local terms energy: -310.115481 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1178.110258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.110258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.510258 (E_RNA) where: Base-Base interactions energy: -685.535 where: short stacking energy: -271.858 Base-Backbone interact. energy: -5.129 local terms energy: -294.846176 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1121.263690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.263690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.463690 (E_RNA) where: Base-Base interactions energy: -653.876 where: short stacking energy: -255.533 Base-Backbone interact. energy: -0.996 local terms energy: -275.591592 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1043.165210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.165210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.565210 (E_RNA) where: Base-Base interactions energy: -579.371 where: short stacking energy: -207.487 Base-Backbone interact. energy: -1.176 local terms energy: -270.018523 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1031.084730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.084730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.484730 (E_RNA) where: Base-Base interactions energy: -589.791 where: short stacking energy: -225.702 Base-Backbone interact. energy: -1.997 local terms energy: -246.697628 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1012.203471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.203471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.003471 (E_RNA) where: Base-Base interactions energy: -577.208 where: short stacking energy: -217.568 Base-Backbone interact. energy: 2.056 local terms energy: -249.851630 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1384.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.767382 (E_RNA) where: Base-Base interactions energy: -822.607 where: short stacking energy: -337.738 Base-Backbone interact. energy: -1.319 local terms energy: -365.842204 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -96.134 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1312.759016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.759016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.159016 (E_RNA) where: Base-Base interactions energy: -761.564 where: short stacking energy: -325.965 Base-Backbone interact. energy: -1.733 local terms energy: -356.861810 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -68.413 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -96.396 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1234.726293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.726293 (E_RNA) where: Base-Base interactions energy: -714.186 where: short stacking energy: -294.958 Base-Backbone interact. energy: -1.034 local terms energy: -330.506803 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1289.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.463667 (E_RNA) where: Base-Base interactions energy: -759.415 where: short stacking energy: -307.726 Base-Backbone interact. energy: -1.512 local terms energy: -334.536312 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -90.039 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1218.350357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.350357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.550357 (E_RNA) where: Base-Base interactions energy: -726.483 where: short stacking energy: -292.642 Base-Backbone interact. energy: -1.265 local terms energy: -299.802512 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1159.866433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.866433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.466433 (E_RNA) where: Base-Base interactions energy: -663.750 where: short stacking energy: -258.048 Base-Backbone interact. energy: -0.201 local terms energy: -301.515603 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1115.663182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.663182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.663182 (E_RNA) where: Base-Base interactions energy: -638.438 where: short stacking energy: -259.568 Base-Backbone interact. energy: -1.827 local terms energy: -286.398481 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -76.351 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1082.232666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.232666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.432666 (E_RNA) where: Base-Base interactions energy: -628.524 where: short stacking energy: -250.801 Base-Backbone interact. energy: -2.337 local terms energy: -260.571063 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1037.652414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.652414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.252414 (E_RNA) where: Base-Base interactions energy: -590.709 where: short stacking energy: -246.476 Base-Backbone interact. energy: -0.303 local terms energy: -261.240545 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1026.328553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.328553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.728553 (E_RNA) where: Base-Base interactions energy: -574.442 where: short stacking energy: -220.553 Base-Backbone interact. energy: -3.470 local terms energy: -255.816586 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -68.660 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1353.373732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.373732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.573732 (E_RNA) where: Base-Base interactions energy: -801.472 where: short stacking energy: -344.759 Base-Backbone interact. energy: -0.572 local terms energy: -360.529089 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -75.106 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1274.965851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.965851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.365851 (E_RNA) where: Base-Base interactions energy: -746.328 where: short stacking energy: -316.001 Base-Backbone interact. energy: -1.125 local terms energy: -334.912113 where: bonds (distance) C4'-P energy: -61.755 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -83.071 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1279.373391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.373391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.573391 (E_RNA) where: Base-Base interactions energy: -747.019 where: short stacking energy: -308.235 Base-Backbone interact. energy: 1.190 local terms energy: -342.744207 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -89.836 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1270.110871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.110871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.910871 (E_RNA) where: Base-Base interactions energy: -737.013 where: short stacking energy: -323.347 Base-Backbone interact. energy: -2.158 local terms energy: -343.739596 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -62.733 tors. eta vs tors. theta energy: -94.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1210.639099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.639099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.039099 (E_RNA) where: Base-Base interactions energy: -704.502 where: short stacking energy: -278.453 Base-Backbone interact. energy: -2.065 local terms energy: -311.471800 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1164.319012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.319012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.719012 (E_RNA) where: Base-Base interactions energy: -665.034 where: short stacking energy: -266.488 Base-Backbone interact. energy: 0.959 local terms energy: -307.644380 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -67.129 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1117.689600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.689600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.289600 (E_RNA) where: Base-Base interactions energy: -648.676 where: short stacking energy: -264.530 Base-Backbone interact. energy: 2.578 local terms energy: -277.191414 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1071.023237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.023237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.623237 (E_RNA) where: Base-Base interactions energy: -613.255 where: short stacking energy: -243.850 Base-Backbone interact. energy: -2.099 local terms energy: -270.269829 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1039.687480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.687480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.887480 (E_RNA) where: Base-Base interactions energy: -596.990 where: short stacking energy: -242.799 Base-Backbone interact. energy: 1.146 local terms energy: -253.043043 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1011.724125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.724125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.724125 (E_RNA) where: Base-Base interactions energy: -586.517 where: short stacking energy: -242.497 Base-Backbone interact. energy: -1.255 local terms energy: -234.952396 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1365.261082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.261082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.861082 (E_RNA) where: Base-Base interactions energy: -827.823 where: short stacking energy: -354.165 Base-Backbone interact. energy: -0.681 local terms energy: -342.356895 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -100.625 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1291.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.866845 (E_RNA) where: Base-Base interactions energy: -768.071 where: short stacking energy: -306.856 Base-Backbone interact. energy: -2.779 local terms energy: -330.016920 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -68.249 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1320.847621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.847621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.447621 (E_RNA) where: Base-Base interactions energy: -780.222 where: short stacking energy: -326.074 Base-Backbone interact. energy: -2.355 local terms energy: -343.871023 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -91.251 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1250.704709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.704709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.904709 (E_RNA) where: Base-Base interactions energy: -720.122 where: short stacking energy: -283.306 Base-Backbone interact. energy: -2.362 local terms energy: -337.421195 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -54.013 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1162.300049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.300049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.300049 (E_RNA) where: Base-Base interactions energy: -689.087 where: short stacking energy: -273.751 Base-Backbone interact. energy: -1.346 local terms energy: -282.867307 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1159.037922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.037922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.437922 (E_RNA) where: Base-Base interactions energy: -661.861 where: short stacking energy: -266.436 Base-Backbone interact. energy: -2.174 local terms energy: -302.403488 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -69.201 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1105.378712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.378712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.378712 (E_RNA) where: Base-Base interactions energy: -634.848 where: short stacking energy: -229.649 Base-Backbone interact. energy: -2.681 local terms energy: -278.849940 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1090.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.184950 (E_RNA) where: Base-Base interactions energy: -600.980 where: short stacking energy: -235.022 Base-Backbone interact. energy: -1.444 local terms energy: -297.760947 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1026.227116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.027116 (E_RNA) where: Base-Base interactions energy: -578.138 where: short stacking energy: -222.449 Base-Backbone interact. energy: 2.827 local terms energy: -263.716707 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1013.918903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.918903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.118903 (E_RNA) where: Base-Base interactions energy: -575.236 where: short stacking energy: -212.979 Base-Backbone interact. energy: -0.801 local terms energy: -247.081004 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1370.003468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.003468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.603468 (E_RNA) where: Base-Base interactions energy: -820.214 where: short stacking energy: -346.957 Base-Backbone interact. energy: -0.305 local terms energy: -355.085213 where: bonds (distance) C4'-P energy: -69.737 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -96.708 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1345.192155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.192155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.592155 (E_RNA) where: Base-Base interactions energy: -779.634 where: short stacking energy: -319.797 Base-Backbone interact. energy: -1.003 local terms energy: -371.955517 where: bonds (distance) C4'-P energy: -79.396 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -80.657 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1295.891151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.891151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.291151 (E_RNA) where: Base-Base interactions energy: -748.777 where: short stacking energy: -304.412 Base-Backbone interact. energy: -0.670 local terms energy: -353.844409 where: bonds (distance) C4'-P energy: -70.470 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1273.628845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.428845 (E_RNA) where: Base-Base interactions energy: -735.883 where: short stacking energy: -306.832 Base-Backbone interact. energy: -1.197 local terms energy: -349.348901 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -76.889 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -89.031 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1186.944982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.944982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.944982 (E_RNA) where: Base-Base interactions energy: -695.247 where: short stacking energy: -287.132 Base-Backbone interact. energy: 1.687 local terms energy: -313.385446 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1145.781237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.781237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.981237 (E_RNA) where: Base-Base interactions energy: -621.198 where: short stacking energy: -272.430 Base-Backbone interact. energy: 4.843 local terms energy: -338.626253 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -62.173 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1095.461519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.661519 (E_RNA) where: Base-Base interactions energy: -640.100 where: short stacking energy: -253.794 Base-Backbone interact. energy: -1.515 local terms energy: -263.046798 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1144.819771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.819771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.419771 (E_RNA) where: Base-Base interactions energy: -654.263 where: short stacking energy: -267.387 Base-Backbone interact. energy: 3.660 local terms energy: -308.816913 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -71.514 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1060.706188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.706188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.906188 (E_RNA) where: Base-Base interactions energy: -590.636 where: short stacking energy: -229.152 Base-Backbone interact. energy: -0.861 local terms energy: -278.409055 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1020.332818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.332818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.332818 (E_RNA) where: Base-Base interactions energy: -573.390 where: short stacking energy: -229.603 Base-Backbone interact. energy: -0.040 local terms energy: -257.903273 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1375.240246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.240246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.640246 (E_RNA) where: Base-Base interactions energy: -829.284 where: short stacking energy: -353.568 Base-Backbone interact. energy: -1.096 local terms energy: -352.259869 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -76.094 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1342.433143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.433143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.633143 (E_RNA) where: Base-Base interactions energy: -808.918 where: short stacking energy: -329.839 Base-Backbone interact. energy: -2.330 local terms energy: -340.385036 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -91.368 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1281.630784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.630784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.830784 (E_RNA) where: Base-Base interactions energy: -742.722 where: short stacking energy: -295.411 Base-Backbone interact. energy: -1.045 local terms energy: -347.064352 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1251.832404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.832404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.232404 (E_RNA) where: Base-Base interactions energy: -731.437 where: short stacking energy: -303.364 Base-Backbone interact. energy: -1.272 local terms energy: -326.523594 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -86.833 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1207.457061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.457061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.657061 (E_RNA) where: Base-Base interactions energy: -711.801 where: short stacking energy: -284.673 Base-Backbone interact. energy: 0.548 local terms energy: -305.404528 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1151.335603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.335603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.735603 (E_RNA) where: Base-Base interactions energy: -654.745 where: short stacking energy: -280.268 Base-Backbone interact. energy: -0.839 local terms energy: -303.152213 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1093.129458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.129458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.929458 (E_RNA) where: Base-Base interactions energy: -620.041 where: short stacking energy: -230.146 Base-Backbone interact. energy: -0.545 local terms energy: -285.342783 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1167.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.281378 (E_RNA) where: Base-Base interactions energy: -673.422 where: short stacking energy: -257.820 Base-Backbone interact. energy: 4.637 local terms energy: -304.496571 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1023.792605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.792605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.592605 (E_RNA) where: Base-Base interactions energy: -561.089 where: short stacking energy: -223.020 Base-Backbone interact. energy: -1.698 local terms energy: -273.804994 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1012.755119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.755119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.555119 (E_RNA) where: Base-Base interactions energy: -572.107 where: short stacking energy: -215.645 Base-Backbone interact. energy: -1.650 local terms energy: -251.797802 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1369.854024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.854024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.454024 (E_RNA) where: Base-Base interactions energy: -814.365 where: short stacking energy: -341.788 Base-Backbone interact. energy: -1.317 local terms energy: -359.772618 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -76.636 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -102.465 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1346.623620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.623620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.223620 (E_RNA) where: Base-Base interactions energy: -808.318 where: short stacking energy: -331.688 Base-Backbone interact. energy: -1.060 local terms energy: -342.845425 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -96.258 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1304.345069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.345069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.745069 (E_RNA) where: Base-Base interactions energy: -765.965 where: short stacking energy: -321.174 Base-Backbone interact. energy: 0.014 local terms energy: -345.793354 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -90.525 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1250.227522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.227522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.627522 (E_RNA) where: Base-Base interactions energy: -738.012 where: short stacking energy: -314.072 Base-Backbone interact. energy: -0.555 local terms energy: -319.060764 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1221.502239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.502239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.702239 (E_RNA) where: Base-Base interactions energy: -716.271 where: short stacking energy: -289.299 Base-Backbone interact. energy: -0.111 local terms energy: -314.320475 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -87.988 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1100.626843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.626843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.026843 (E_RNA) where: Base-Base interactions energy: -620.408 where: short stacking energy: -243.477 Base-Backbone interact. energy: -0.479 local terms energy: -287.139431 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1092.676550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.676550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.276550 (E_RNA) where: Base-Base interactions energy: -625.324 where: short stacking energy: -249.029 Base-Backbone interact. energy: 0.003 local terms energy: -272.955920 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1067.115477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.515477 (E_RNA) where: Base-Base interactions energy: -609.402 where: short stacking energy: -239.225 Base-Backbone interact. energy: -0.788 local terms energy: -273.324626 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1042.187162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.187162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.987162 (E_RNA) where: Base-Base interactions energy: -594.503 where: short stacking energy: -237.915 Base-Backbone interact. energy: 0.274 local terms energy: -260.758149 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1025.461878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.461878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.661878 (E_RNA) where: Base-Base interactions energy: -595.914 where: short stacking energy: -214.481 Base-Backbone interact. energy: 2.376 local terms energy: -241.124314 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1381.715291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.715291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.315291 (E_RNA) where: Base-Base interactions energy: -819.050 where: short stacking energy: -325.913 Base-Backbone interact. energy: -1.000 local terms energy: -367.265083 where: bonds (distance) C4'-P energy: -77.401 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -92.296 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1340.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.289406 (E_RNA) where: Base-Base interactions energy: -787.659 where: short stacking energy: -320.575 Base-Backbone interact. energy: -1.631 local terms energy: -358.998883 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -96.998 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1286.459962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.459962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.459962 (E_RNA) where: Base-Base interactions energy: -740.523 where: short stacking energy: -303.673 Base-Backbone interact. energy: -2.059 local terms energy: -354.877453 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -73.058 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -88.719 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1273.290302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.290302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.690302 (E_RNA) where: Base-Base interactions energy: -748.641 where: short stacking energy: -319.456 Base-Backbone interact. energy: -1.172 local terms energy: -330.877178 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -90.796 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1201.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.429614 (E_RNA) where: Base-Base interactions energy: -691.908 where: short stacking energy: -286.907 Base-Backbone interact. energy: -1.412 local terms energy: -315.109330 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1118.355453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.355453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.155453 (E_RNA) where: Base-Base interactions energy: -655.146 where: short stacking energy: -254.414 Base-Backbone interact. energy: 2.294 local terms energy: -278.303285 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1117.053293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.053293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.253293 (E_RNA) where: Base-Base interactions energy: -603.217 where: short stacking energy: -250.942 Base-Backbone interact. energy: 2.414 local terms energy: -325.450268 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -74.601 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1028.964113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.964113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.164113 (E_RNA) where: Base-Base interactions energy: -566.580 where: short stacking energy: -226.205 Base-Backbone interact. energy: -1.228 local terms energy: -279.356369 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1038.381678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.381678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.781678 (E_RNA) where: Base-Base interactions energy: -590.944 where: short stacking energy: -215.232 Base-Backbone interact. energy: -2.912 local terms energy: -251.926244 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1007.696357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.696357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.096357 (E_RNA) where: Base-Base interactions energy: -557.356 where: short stacking energy: -210.354 Base-Backbone interact. energy: -0.414 local terms energy: -257.326561 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1368.957636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.957636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.557636 (E_RNA) where: Base-Base interactions energy: -812.990 where: short stacking energy: -332.873 Base-Backbone interact. energy: -2.146 local terms energy: -359.421310 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -91.554 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1349.262920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.262920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.462920 (E_RNA) where: Base-Base interactions energy: -795.995 where: short stacking energy: -320.008 Base-Backbone interact. energy: -2.182 local terms energy: -360.286118 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -97.587 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1313.706181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.706181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.906181 (E_RNA) where: Base-Base interactions energy: -787.576 where: short stacking energy: -323.014 Base-Backbone interact. energy: -2.551 local terms energy: -332.779325 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -73.484 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -94.541 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1270.503306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.503306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.503306 (E_RNA) where: Base-Base interactions energy: -749.060 where: short stacking energy: -303.236 Base-Backbone interact. energy: 1.517 local terms energy: -333.960304 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -84.238 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1247.846293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.846293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.246293 (E_RNA) where: Base-Base interactions energy: -732.351 where: short stacking energy: -300.726 Base-Backbone interact. energy: 6.867 local terms energy: -329.762269 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1135.475883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.475883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.075883 (E_RNA) where: Base-Base interactions energy: -643.179 where: short stacking energy: -270.718 Base-Backbone interact. energy: -0.873 local terms energy: -297.023699 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1113.946961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.946961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.546961 (E_RNA) where: Base-Base interactions energy: -635.984 where: short stacking energy: -247.266 Base-Backbone interact. energy: -1.565 local terms energy: -281.998013 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: -194.400 (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: 367 Temperature: 1.250000 Total energy: -1084.147892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.147892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.547892 (E_RNA) where: Base-Base interactions energy: -633.409 where: short stacking energy: -230.325 Base-Backbone interact. energy: -1.158 local terms energy: -256.980256 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1029.679659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.679659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.679659 (E_RNA) where: Base-Base interactions energy: -605.886 where: short stacking energy: -248.128 Base-Backbone interact. energy: -0.927 local terms energy: -233.867223 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -991.855771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.855771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.855771 (E_RNA) where: Base-Base interactions energy: -538.623 where: short stacking energy: -198.790 Base-Backbone interact. energy: 0.589 local terms energy: -264.821032 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1388.300202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.300202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.100202 (E_RNA) where: Base-Base interactions energy: -833.832 where: short stacking energy: -338.237 Base-Backbone interact. energy: -1.282 local terms energy: -365.986316 where: bonds (distance) C4'-P energy: -70.497 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -98.686 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1348.935434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.935434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.335434 (E_RNA) where: Base-Base interactions energy: -815.945 where: short stacking energy: -317.490 Base-Backbone interact. energy: -1.028 local terms energy: -339.361599 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1330.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.499037 (E_RNA) where: Base-Base interactions energy: -788.202 where: short stacking energy: -319.528 Base-Backbone interact. energy: -1.151 local terms energy: -347.145532 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -64.194 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -92.676 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1245.995077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.995077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.995077 (E_RNA) where: Base-Base interactions energy: -732.640 where: short stacking energy: -297.570 Base-Backbone interact. energy: -0.980 local terms energy: -323.375639 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -87.854 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1242.006188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.006188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.406188 (E_RNA) where: Base-Base interactions energy: -741.325 where: short stacking energy: -316.215 Base-Backbone interact. energy: 2.913 local terms energy: -310.993999 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -82.628 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1140.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.271401 (E_RNA) where: Base-Base interactions energy: -644.286 where: short stacking energy: -273.543 Base-Backbone interact. energy: 6.228 local terms energy: -313.213244 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1141.534183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.534183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.934183 (E_RNA) where: Base-Base interactions energy: -649.023 where: short stacking energy: -261.754 Base-Backbone interact. energy: -0.770 local terms energy: -299.141068 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1033.960550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.960550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.360550 (E_RNA) where: Base-Base interactions energy: -589.387 where: short stacking energy: -236.484 Base-Backbone interact. energy: -1.002 local terms energy: -259.971969 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1020.064144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.064144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.264144 (E_RNA) where: Base-Base interactions energy: -565.826 where: short stacking energy: -221.377 Base-Backbone interact. energy: -0.474 local terms energy: -262.964435 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1012.233874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.233874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.033874 (E_RNA) where: Base-Base interactions energy: -585.246 where: short stacking energy: -227.580 Base-Backbone interact. energy: 1.911 local terms energy: -250.698865 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1387.641857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.641857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.841857 (E_RNA) where: Base-Base interactions energy: -822.556 where: short stacking energy: -338.208 Base-Backbone interact. energy: -1.211 local terms energy: -373.075014 where: bonds (distance) C4'-P energy: -78.397 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -95.122 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1352.086232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.086232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.486232 (E_RNA) where: Base-Base interactions energy: -803.049 where: short stacking energy: -338.508 Base-Backbone interact. energy: -2.003 local terms energy: -354.434557 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -70.622 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -97.805 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1305.639651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.639651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.239651 (E_RNA) where: Base-Base interactions energy: -765.233 where: short stacking energy: -312.844 Base-Backbone interact. energy: -1.995 local terms energy: -344.010979 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -68.175 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -88.236 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1255.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.988888 (E_RNA) where: Base-Base interactions energy: -729.448 where: short stacking energy: -296.023 Base-Backbone interact. energy: -0.401 local terms energy: -331.139328 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -80.992 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1243.453678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.453678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.653678 (E_RNA) where: Base-Base interactions energy: -731.841 where: short stacking energy: -288.699 Base-Backbone interact. energy: 2.549 local terms energy: -323.361675 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -87.784 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1148.709474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.709474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.709474 (E_RNA) where: Base-Base interactions energy: -664.580 where: short stacking energy: -285.188 Base-Backbone interact. energy: -0.772 local terms energy: -294.357644 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -79.014 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1141.509064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.509064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.909064 (E_RNA) where: Base-Base interactions energy: -660.767 where: short stacking energy: -263.422 Base-Backbone interact. energy: -0.972 local terms energy: -287.169710 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1062.850894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.850894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.050894 (E_RNA) where: Base-Base interactions energy: -610.442 where: short stacking energy: -230.550 Base-Backbone interact. energy: -0.176 local terms energy: -261.432661 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1001.754189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.754189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.354189 (E_RNA) where: Base-Base interactions energy: -589.137 where: short stacking energy: -209.497 Base-Backbone interact. energy: 0.090 local terms energy: -236.307118 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -972.198254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.198254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.198254 (E_RNA) where: Base-Base interactions energy: -540.398 where: short stacking energy: -221.823 Base-Backbone interact. energy: -1.062 local terms energy: -250.738395 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1401.554065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.554065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.154065 (E_RNA) where: Base-Base interactions energy: -851.975 where: short stacking energy: -344.851 Base-Backbone interact. energy: 0.063 local terms energy: -364.241603 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -102.535 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1374.262367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.262367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.462367 (E_RNA) where: Base-Base interactions energy: -835.498 where: short stacking energy: -331.444 Base-Backbone interact. energy: 1.299 local terms energy: -349.263443 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -53.860 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1292.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.950267 (E_RNA) where: Base-Base interactions energy: -742.609 where: short stacking energy: -309.798 Base-Backbone interact. energy: -1.527 local terms energy: -353.814125 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -49.558 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1264.733162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.733162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.333162 (E_RNA) where: Base-Base interactions energy: -728.708 where: short stacking energy: -323.461 Base-Backbone interact. energy: 0.384 local terms energy: -351.008836 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -73.579 flat angles C4'-P-C4' energy: -74.300 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -99.710 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1214.993182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.993182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.993182 (E_RNA) where: Base-Base interactions energy: -728.157 where: short stacking energy: -294.016 Base-Backbone interact. energy: 2.025 local terms energy: -299.860422 where: bonds (distance) C4'-P energy: -61.117 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1164.360918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.360918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.560918 (E_RNA) where: Base-Base interactions energy: -656.671 where: short stacking energy: -278.275 Base-Backbone interact. energy: 0.192 local terms energy: -317.081192 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -60.361 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1180.179942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.179942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.579942 (E_RNA) where: Base-Base interactions energy: -690.163 where: short stacking energy: -274.626 Base-Backbone interact. energy: 0.342 local terms energy: -297.758676 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1071.359632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.359632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.959632 (E_RNA) where: Base-Base interactions energy: -597.612 where: short stacking energy: -248.221 Base-Backbone interact. energy: -1.859 local terms energy: -286.489397 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1000.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.270071 (E_RNA) where: Base-Base interactions energy: -563.782 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.664 local terms energy: -241.824451 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -993.263790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.263790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.463790 (E_RNA) where: Base-Base interactions energy: -569.991 where: short stacking energy: -212.175 Base-Backbone interact. energy: 6.881 local terms energy: -239.353286 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1382.393589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.393589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.793589 (E_RNA) where: Base-Base interactions energy: -817.097 where: short stacking energy: -334.247 Base-Backbone interact. energy: -0.177 local terms energy: -372.519078 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1363.073737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.073737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.473737 (E_RNA) where: Base-Base interactions energy: -828.994 where: short stacking energy: -349.213 Base-Backbone interact. energy: 0.411 local terms energy: -341.890513 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1307.428765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.428765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.428765 (E_RNA) where: Base-Base interactions energy: -747.582 where: short stacking energy: -320.133 Base-Backbone interact. energy: -1.224 local terms energy: -369.622855 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -59.157 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1262.723801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.723801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.923801 (E_RNA) where: Base-Base interactions energy: -750.515 where: short stacking energy: -305.477 Base-Backbone interact. energy: 2.001 local terms energy: -323.409660 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -87.755 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1168.319848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.319848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.719848 (E_RNA) where: Base-Base interactions energy: -681.579 where: short stacking energy: -255.018 Base-Backbone interact. energy: 0.860 local terms energy: -295.000772 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -67.009 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1110.566053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.566053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.766053 (E_RNA) where: Base-Base interactions energy: -642.927 where: short stacking energy: -272.753 Base-Backbone interact. energy: -0.782 local terms energy: -276.056527 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1118.109390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.109390 (E_RNA) where: Base-Base interactions energy: -638.591 where: short stacking energy: -262.256 Base-Backbone interact. energy: 3.564 local terms energy: -294.081932 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1105.696388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.696388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.896388 (E_RNA) where: Base-Base interactions energy: -628.412 where: short stacking energy: -256.681 Base-Backbone interact. energy: -1.237 local terms energy: -285.247473 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1036.961046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.961046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.161046 (E_RNA) where: Base-Base interactions energy: -618.143 where: short stacking energy: -227.316 Base-Backbone interact. energy: -0.387 local terms energy: -227.631637 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1043.862807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.862807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.062807 (E_RNA) where: Base-Base interactions energy: -585.067 where: short stacking energy: -239.758 Base-Backbone interact. energy: -1.786 local terms energy: -275.209268 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1379.277782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.277782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.277782 (E_RNA) where: Base-Base interactions energy: -824.525 where: short stacking energy: -336.191 Base-Backbone interact. energy: -1.312 local terms energy: -364.440687 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -102.462 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1364.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.451970 (E_RNA) where: Base-Base interactions energy: -808.138 where: short stacking energy: -335.579 Base-Backbone interact. energy: 0.902 local terms energy: -364.216224 where: bonds (distance) C4'-P energy: -65.807 bonds (distance) P-C4' energy: -72.211 flat angles C4'-P-C4' energy: -72.748 flat angles P-C4'-P energy: -56.403 tors. eta vs tors. theta energy: -97.048 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1303.933425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.933425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.333425 (E_RNA) where: Base-Base interactions energy: -765.363 where: short stacking energy: -324.668 Base-Backbone interact. energy: -1.561 local terms energy: -344.409627 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -94.239 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1278.738999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.738999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.938999 (E_RNA) where: Base-Base interactions energy: -741.610 where: short stacking energy: -316.202 Base-Backbone interact. energy: -0.440 local terms energy: -345.888568 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -96.220 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1172.716464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.716464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.316464 (E_RNA) where: Base-Base interactions energy: -675.605 where: short stacking energy: -261.769 Base-Backbone interact. energy: 1.562 local terms energy: -304.273142 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1159.234477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.234477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.234477 (E_RNA) where: Base-Base interactions energy: -669.178 where: short stacking energy: -269.563 Base-Backbone interact. energy: -1.739 local terms energy: -299.318294 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1089.672814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.672814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.672814 (E_RNA) where: Base-Base interactions energy: -625.105 where: short stacking energy: -254.435 Base-Backbone interact. energy: -0.649 local terms energy: -274.918866 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1090.963664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.963664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.363664 (E_RNA) where: Base-Base interactions energy: -627.950 where: short stacking energy: -249.579 Base-Backbone interact. energy: -1.055 local terms energy: -269.358825 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1053.049953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.049953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.049953 (E_RNA) where: Base-Base interactions energy: -588.139 where: short stacking energy: -224.681 Base-Backbone interact. energy: -3.346 local terms energy: -272.564607 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -980.097407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.097407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.097407 (E_RNA) where: Base-Base interactions energy: -545.108 where: short stacking energy: -204.101 Base-Backbone interact. energy: -1.261 local terms energy: -244.727980 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1392.359223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.359223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.559223 (E_RNA) where: Base-Base interactions energy: -827.034 where: short stacking energy: -330.671 Base-Backbone interact. energy: -1.913 local terms energy: -372.612719 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -101.364 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1355.468013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.468013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.868013 (E_RNA) where: Base-Base interactions energy: -814.433 where: short stacking energy: -327.743 Base-Backbone interact. energy: 5.078 local terms energy: -353.512720 where: bonds (distance) C4'-P energy: -62.784 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -77.637 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -98.369 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1287.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.850905 (E_RNA) where: Base-Base interactions energy: -758.232 where: short stacking energy: -323.753 Base-Backbone interact. energy: -1.081 local terms energy: -335.538231 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -70.343 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -90.131 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1265.397833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.397833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.997833 (E_RNA) where: Base-Base interactions energy: -735.008 where: short stacking energy: -305.573 Base-Backbone interact. energy: -0.280 local terms energy: -335.709566 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -94.758 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1193.601915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.601915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.601915 (E_RNA) where: Base-Base interactions energy: -702.089 where: short stacking energy: -273.060 Base-Backbone interact. energy: 3.236 local terms energy: -305.749075 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1132.941646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.941646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.941646 (E_RNA) where: Base-Base interactions energy: -635.740 where: short stacking energy: -244.671 Base-Backbone interact. energy: 1.311 local terms energy: -309.513182 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1129.957373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.957373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.757373 (E_RNA) where: Base-Base interactions energy: -684.529 where: short stacking energy: -293.419 Base-Backbone interact. energy: -0.325 local terms energy: -257.903284 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1050.511353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.511353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.911353 (E_RNA) where: Base-Base interactions energy: -620.364 where: short stacking energy: -230.860 Base-Backbone interact. energy: 4.347 local terms energy: -250.894303 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1067.552108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.552108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.952108 (E_RNA) where: Base-Base interactions energy: -579.012 where: short stacking energy: -224.781 Base-Backbone interact. energy: -0.091 local terms energy: -295.848887 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1035.068111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.068111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.068111 (E_RNA) where: Base-Base interactions energy: -573.631 where: short stacking energy: -221.341 Base-Backbone interact. energy: -1.088 local terms energy: -271.348906 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1369.025075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.025075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.625075 (E_RNA) where: Base-Base interactions energy: -809.871 where: short stacking energy: -329.839 Base-Backbone interact. energy: 4.500 local terms energy: -369.254126 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -67.138 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -65.369 tors. eta vs tors. theta energy: -103.440 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1366.095179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.095179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.495179 (E_RNA) where: Base-Base interactions energy: -805.530 where: short stacking energy: -322.376 Base-Backbone interact. energy: -1.776 local terms energy: -366.188675 where: bonds (distance) C4'-P energy: -66.265 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -102.312 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1316.624300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.624300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.424300 (E_RNA) where: Base-Base interactions energy: -767.790 where: short stacking energy: -347.055 Base-Backbone interact. energy: -1.098 local terms energy: -360.535534 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -103.596 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1268.517389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.517389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.917389 (E_RNA) where: Base-Base interactions energy: -729.466 where: short stacking energy: -311.203 Base-Backbone interact. energy: -0.054 local terms energy: -346.397545 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -94.898 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1200.054524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.054524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.854524 (E_RNA) where: Base-Base interactions energy: -683.910 where: short stacking energy: -286.898 Base-Backbone interact. energy: 0.882 local terms energy: -329.826935 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -67.055 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -50.882 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1125.201080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.201080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.201080 (E_RNA) where: Base-Base interactions energy: -652.413 where: short stacking energy: -270.184 Base-Backbone interact. energy: 3.206 local terms energy: -286.994033 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1118.884223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.884223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.484223 (E_RNA) where: Base-Base interactions energy: -659.367 where: short stacking energy: -273.135 Base-Backbone interact. energy: 5.521 local terms energy: -279.638333 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1019.880587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.880587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.080587 (E_RNA) where: Base-Base interactions energy: -574.808 where: short stacking energy: -225.975 Base-Backbone interact. energy: -3.256 local terms energy: -251.016204 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1035.055701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.055701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.255701 (E_RNA) where: Base-Base interactions energy: -597.237 where: short stacking energy: -237.640 Base-Backbone interact. energy: 0.768 local terms energy: -247.786525 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1000.020839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.020839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.020839 (E_RNA) where: Base-Base interactions energy: -547.514 where: short stacking energy: -208.424 Base-Backbone interact. energy: -1.070 local terms energy: -262.437239 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1388.972290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.972290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.372290 (E_RNA) where: Base-Base interactions energy: -815.344 where: short stacking energy: -350.164 Base-Backbone interact. energy: 0.990 local terms energy: -382.017928 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -106.101 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1359.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.314706 (E_RNA) where: Base-Base interactions energy: -809.539 where: short stacking energy: -334.724 Base-Backbone interact. energy: -2.175 local terms energy: -360.600973 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -100.356 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1282.164152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.164152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.564152 (E_RNA) where: Base-Base interactions energy: -749.775 where: short stacking energy: -313.537 Base-Backbone interact. energy: 1.042 local terms energy: -340.830741 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1264.447587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.447587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.047587 (E_RNA) where: Base-Base interactions energy: -759.519 where: short stacking energy: -295.061 Base-Backbone interact. energy: 7.276 local terms energy: -317.804552 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -68.727 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1187.675952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.675952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.075952 (E_RNA) where: Base-Base interactions energy: -702.463 where: short stacking energy: -275.180 Base-Backbone interact. energy: -1.445 local terms energy: -291.168002 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1131.871439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.871439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.871439 (E_RNA) where: Base-Base interactions energy: -654.301 where: short stacking energy: -259.255 Base-Backbone interact. energy: -0.486 local terms energy: -288.084067 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1091.186714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.186714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.786714 (E_RNA) where: Base-Base interactions energy: -605.683 where: short stacking energy: -255.221 Base-Backbone interact. energy: -0.605 local terms energy: -299.498604 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1033.487556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.487556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.887556 (E_RNA) where: Base-Base interactions energy: -564.093 where: short stacking energy: -216.330 Base-Backbone interact. energy: 0.363 local terms energy: -277.157656 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1044.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.142699 (E_RNA) where: Base-Base interactions energy: -581.433 where: short stacking energy: -235.351 Base-Backbone interact. energy: 1.252 local terms energy: -273.961842 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -987.093341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.093341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.493341 (E_RNA) where: Base-Base interactions energy: -555.785 where: short stacking energy: -212.147 Base-Backbone interact. energy: -1.664 local terms energy: -246.043899 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1391.064638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.264638 (E_RNA) where: Base-Base interactions energy: -826.485 where: short stacking energy: -356.146 Base-Backbone interact. energy: -1.227 local terms energy: -372.553231 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -75.277 flat angles C4'-P-C4' energy: -79.242 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -106.040 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1386.284946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.284946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.084946 (E_RNA) where: Base-Base interactions energy: -822.773 where: short stacking energy: -337.165 Base-Backbone interact. energy: -1.211 local terms energy: -375.100919 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -102.871 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1282.154642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.154642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.554642 (E_RNA) where: Base-Base interactions energy: -740.195 where: short stacking energy: -311.636 Base-Backbone interact. energy: -0.146 local terms energy: -349.213875 where: bonds (distance) C4'-P energy: -67.670 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -97.791 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1247.216430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.216430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.616430 (E_RNA) where: Base-Base interactions energy: -736.304 where: short stacking energy: -298.220 Base-Backbone interact. energy: -1.116 local terms energy: -317.197290 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1192.270692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.270692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.670692 (E_RNA) where: Base-Base interactions energy: -688.476 where: short stacking energy: -293.309 Base-Backbone interact. energy: 0.800 local terms energy: -311.993938 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1174.215946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.215946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.615946 (E_RNA) where: Base-Base interactions energy: -687.010 where: short stacking energy: -270.242 Base-Backbone interact. energy: 2.133 local terms energy: -296.739331 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1075.694283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.694283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.294283 (E_RNA) where: Base-Base interactions energy: -615.540 where: short stacking energy: -243.649 Base-Backbone interact. energy: -0.608 local terms energy: -274.147045 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1084.414360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.414360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.014360 (E_RNA) where: Base-Base interactions energy: -627.044 where: short stacking energy: -243.323 Base-Backbone interact. energy: 1.364 local terms energy: -264.334579 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1034.594902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.594902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.594902 (E_RNA) where: Base-Base interactions energy: -552.895 where: short stacking energy: -215.354 Base-Backbone interact. energy: -4.370 local terms energy: -288.329805 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -992.405048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.405048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.805048 (E_RNA) where: Base-Base interactions energy: -554.292 where: short stacking energy: -208.000 Base-Backbone interact. energy: 0.618 local terms energy: -246.131225 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1396.221205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.221205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.821205 (E_RNA) where: Base-Base interactions energy: -821.439 where: short stacking energy: -350.335 Base-Backbone interact. energy: -1.945 local terms energy: -378.437830 where: bonds (distance) C4'-P energy: -68.269 bonds (distance) P-C4' energy: -74.821 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1384.661704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.661704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.261704 (E_RNA) where: Base-Base interactions energy: -829.784 where: short stacking energy: -328.202 Base-Backbone interact. energy: -1.060 local terms energy: -359.417015 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -93.169 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1318.009292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.009292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.209292 (E_RNA) where: Base-Base interactions energy: -775.841 where: short stacking energy: -332.090 Base-Backbone interact. energy: -1.471 local terms energy: -349.896801 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -100.025 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1242.436937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.436937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.036937 (E_RNA) where: Base-Base interactions energy: -732.346 where: short stacking energy: -302.197 Base-Backbone interact. energy: -2.221 local terms energy: -313.470184 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -80.003 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1196.253816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.253816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.253816 (E_RNA) where: Base-Base interactions energy: -684.764 where: short stacking energy: -295.422 Base-Backbone interact. energy: 2.450 local terms energy: -324.939556 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1162.623200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.623200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.823200 (E_RNA) where: Base-Base interactions energy: -679.351 where: short stacking energy: -260.327 Base-Backbone interact. energy: 2.403 local terms energy: -303.874431 where: bonds (distance) C4'-P energy: -64.773 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1054.997497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.997497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.997497 (E_RNA) where: Base-Base interactions energy: -593.006 where: short stacking energy: -244.449 Base-Backbone interact. energy: -3.135 local terms energy: -269.856299 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -69.682 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1047.879602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.479602 (E_RNA) where: Base-Base interactions energy: -596.703 where: short stacking energy: -227.660 Base-Backbone interact. energy: 4.258 local terms energy: -270.033901 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1013.930819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.930819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.130819 (E_RNA) where: Base-Base interactions energy: -575.627 where: short stacking energy: -230.379 Base-Backbone interact. energy: -0.324 local terms energy: -247.179527 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1034.231081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.231081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.631081 (E_RNA) where: Base-Base interactions energy: -583.276 where: short stacking energy: -242.434 Base-Backbone interact. energy: -2.568 local terms energy: -264.786809 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1391.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.960692 (E_RNA) where: Base-Base interactions energy: -840.506 where: short stacking energy: -325.405 Base-Backbone interact. energy: -1.026 local terms energy: -361.429282 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -78.867 flat angles P-C4'-P energy: -56.697 tors. eta vs tors. theta energy: -102.967 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1352.645291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.645291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.045291 (E_RNA) where: Base-Base interactions energy: -792.848 where: short stacking energy: -333.094 Base-Backbone interact. energy: -1.785 local terms energy: -365.412407 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -71.221 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -101.789 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1310.025340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.025340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.425340 (E_RNA) where: Base-Base interactions energy: -766.267 where: short stacking energy: -320.514 Base-Backbone interact. energy: -0.765 local terms energy: -350.393631 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -95.726 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1277.247240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.247240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.647240 (E_RNA) where: Base-Base interactions energy: -743.309 where: short stacking energy: -306.626 Base-Backbone interact. energy: -1.863 local terms energy: -339.475983 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -78.215 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -97.779 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1220.812286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.812286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.412286 (E_RNA) where: Base-Base interactions energy: -723.791 where: short stacking energy: -305.135 Base-Backbone interact. energy: 1.699 local terms energy: -304.320168 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -88.468 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1159.768999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.768999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.768999 (E_RNA) where: Base-Base interactions energy: -678.923 where: short stacking energy: -277.866 Base-Backbone interact. energy: -0.346 local terms energy: -291.500080 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1124.184941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.184941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.384941 (E_RNA) where: Base-Base interactions energy: -642.808 where: short stacking energy: -261.487 Base-Backbone interact. energy: 7.617 local terms energy: -298.194380 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1016.917473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.917473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.117473 (E_RNA) where: Base-Base interactions energy: -554.449 where: short stacking energy: -223.159 Base-Backbone interact. energy: 0.187 local terms energy: -280.855784 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -994.623116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.623116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.623116 (E_RNA) where: Base-Base interactions energy: -559.188 where: short stacking energy: -240.563 Base-Backbone interact. energy: -0.452 local terms energy: -254.983973 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1046.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.685744 (E_RNA) where: Base-Base interactions energy: -594.516 where: short stacking energy: -227.205 Base-Backbone interact. energy: -0.302 local terms energy: -258.868241 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1369.509866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.509866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.709866 (E_RNA) where: Base-Base interactions energy: -826.091 where: short stacking energy: -309.289 Base-Backbone interact. energy: -0.491 local terms energy: -352.128532 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -97.150 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1339.450594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.450594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.050594 (E_RNA) where: Base-Base interactions energy: -775.313 where: short stacking energy: -323.439 Base-Backbone interact. energy: -1.157 local terms energy: -368.579879 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -104.221 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1295.266719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.266719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.866719 (E_RNA) where: Base-Base interactions energy: -776.943 where: short stacking energy: -319.589 Base-Backbone interact. energy: -0.894 local terms energy: -323.029365 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -88.256 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1273.881986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.881986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.481986 (E_RNA) where: Base-Base interactions energy: -740.141 where: short stacking energy: -326.896 Base-Backbone interact. energy: 0.298 local terms energy: -339.638981 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -75.981 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1211.708695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.708695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.908695 (E_RNA) where: Base-Base interactions energy: -702.346 where: short stacking energy: -301.397 Base-Backbone interact. energy: -2.167 local terms energy: -316.395206 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -79.258 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1132.641271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.641271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.041271 (E_RNA) where: Base-Base interactions energy: -662.739 where: short stacking energy: -269.402 Base-Backbone interact. energy: -1.917 local terms energy: -275.385301 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1102.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.216391 (E_RNA) where: Base-Base interactions energy: -638.334 where: short stacking energy: -242.891 Base-Backbone interact. energy: 0.773 local terms energy: -275.655508 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1031.484039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.484039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.684039 (E_RNA) where: Base-Base interactions energy: -562.238 where: short stacking energy: -235.302 Base-Backbone interact. energy: -1.579 local terms energy: -276.867070 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -953.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.063371 (E_RNA) where: Base-Base interactions energy: -528.951 where: short stacking energy: -195.802 Base-Backbone interact. energy: -1.813 local terms energy: -244.299439 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1027.044703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.244703 (E_RNA) where: Base-Base interactions energy: -568.294 where: short stacking energy: -212.029 Base-Backbone interact. energy: 0.783 local terms energy: -268.733091 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1374.968376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.968376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.568376 (E_RNA) where: Base-Base interactions energy: -810.549 where: short stacking energy: -325.140 Base-Backbone interact. energy: 0.382 local terms energy: -370.401959 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -99.314 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1351.598099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.598099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.998099 (E_RNA) where: Base-Base interactions energy: -794.165 where: short stacking energy: -335.712 Base-Backbone interact. energy: -1.888 local terms energy: -362.945534 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -65.624 flat angles C4'-P-C4' energy: -72.812 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1270.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.555683 (E_RNA) where: Base-Base interactions energy: -751.737 where: short stacking energy: -301.092 Base-Backbone interact. energy: 0.847 local terms energy: -326.665572 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1280.602956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.602956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.002956 (E_RNA) where: Base-Base interactions energy: -744.444 where: short stacking energy: -301.350 Base-Backbone interact. energy: -1.325 local terms energy: -342.234475 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -89.663 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1214.488096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.488096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.488096 (E_RNA) where: Base-Base interactions energy: -708.561 where: short stacking energy: -294.795 Base-Backbone interact. energy: 2.515 local terms energy: -319.442454 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -80.030 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1102.570405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.570405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.370405 (E_RNA) where: Base-Base interactions energy: -630.393 where: short stacking energy: -261.350 Base-Backbone interact. energy: -0.714 local terms energy: -284.262917 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1064.589364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.589364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.189364 (E_RNA) where: Base-Base interactions energy: -584.380 where: short stacking energy: -234.982 Base-Backbone interact. energy: -1.660 local terms energy: -284.148919 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1044.926087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.926087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.326087 (E_RNA) where: Base-Base interactions energy: -604.359 where: short stacking energy: -239.082 Base-Backbone interact. energy: -1.605 local terms energy: -255.361403 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1063.743946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.743946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.743946 (E_RNA) where: Base-Base interactions energy: -606.130 where: short stacking energy: -249.410 Base-Backbone interact. energy: 0.504 local terms energy: -278.117696 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -980.322186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.322186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.922186 (E_RNA) where: Base-Base interactions energy: -559.647 where: short stacking energy: -227.155 Base-Backbone interact. energy: -0.990 local terms energy: -243.285473 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1370.464819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.464819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.064819 (E_RNA) where: Base-Base interactions energy: -824.255 where: short stacking energy: -340.179 Base-Backbone interact. energy: -1.084 local terms energy: -350.725509 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -101.536 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1369.448865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.448865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.048865 (E_RNA) where: Base-Base interactions energy: -801.258 where: short stacking energy: -326.581 Base-Backbone interact. energy: -1.178 local terms energy: -372.612154 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -73.302 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -98.911 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1314.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.323225 (E_RNA) where: Base-Base interactions energy: -773.187 where: short stacking energy: -300.556 Base-Backbone interact. energy: -2.405 local terms energy: -346.730659 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -91.619 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1287.482820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.482820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.482820 (E_RNA) where: Base-Base interactions energy: -750.933 where: short stacking energy: -305.570 Base-Backbone interact. energy: -1.377 local terms energy: -346.172019 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1182.185571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.185571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.385571 (E_RNA) where: Base-Base interactions energy: -698.549 where: short stacking energy: -288.516 Base-Backbone interact. energy: 4.691 local terms energy: -297.527507 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1089.132920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.132920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.532920 (E_RNA) where: Base-Base interactions energy: -613.208 where: short stacking energy: -246.123 Base-Backbone interact. energy: 0.676 local terms energy: -284.001213 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1077.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.326208 (E_RNA) where: Base-Base interactions energy: -595.644 where: short stacking energy: -249.558 Base-Backbone interact. energy: -0.955 local terms energy: -297.727101 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -72.211 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1077.219111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.219111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.019111 (E_RNA) where: Base-Base interactions energy: -632.102 where: short stacking energy: -241.803 Base-Backbone interact. energy: 4.823 local terms energy: -262.740179 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1075.061607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.061607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.261607 (E_RNA) where: Base-Base interactions energy: -630.403 where: short stacking energy: -260.089 Base-Backbone interact. energy: -1.291 local terms energy: -261.567952 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -968.904463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.904463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.304463 (E_RNA) where: Base-Base interactions energy: -543.311 where: short stacking energy: -211.996 Base-Backbone interact. energy: -1.802 local terms energy: -249.191178 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1360.807929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.807929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.407929 (E_RNA) where: Base-Base interactions energy: -813.253 where: short stacking energy: -323.456 Base-Backbone interact. energy: -0.916 local terms energy: -352.238586 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -82.446 flat angles P-C4'-P energy: -55.976 tors. eta vs tors. theta energy: -96.159 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1336.659109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.659109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.259109 (E_RNA) where: Base-Base interactions energy: -791.023 where: short stacking energy: -317.027 Base-Backbone interact. energy: -1.187 local terms energy: -350.049101 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1293.440193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.440193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.840193 (E_RNA) where: Base-Base interactions energy: -745.767 where: short stacking energy: -309.881 Base-Backbone interact. energy: -1.367 local terms energy: -353.706124 where: bonds (distance) C4'-P energy: -70.773 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1269.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.627280 (E_RNA) where: Base-Base interactions energy: -743.579 where: short stacking energy: -315.155 Base-Backbone interact. energy: -0.006 local terms energy: -331.042592 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -69.321 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -87.500 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1177.015536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.015536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.615536 (E_RNA) where: Base-Base interactions energy: -682.970 where: short stacking energy: -268.837 Base-Backbone interact. energy: 0.518 local terms energy: -300.163470 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1136.880215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.880215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.280215 (E_RNA) where: Base-Base interactions energy: -678.934 where: short stacking energy: -262.951 Base-Backbone interact. energy: -1.443 local terms energy: -272.903516 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -73.979 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1097.328852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.328852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.528852 (E_RNA) where: Base-Base interactions energy: -626.636 where: short stacking energy: -249.427 Base-Backbone interact. energy: 0.504 local terms energy: -289.397089 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1074.073017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.073017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.273017 (E_RNA) where: Base-Base interactions energy: -604.550 where: short stacking energy: -242.993 Base-Backbone interact. energy: 0.261 local terms energy: -278.983928 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -69.313 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1049.329895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.329895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.529895 (E_RNA) where: Base-Base interactions energy: -607.334 where: short stacking energy: -249.414 Base-Backbone interact. energy: -0.234 local terms energy: -250.961813 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -967.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.140099 (E_RNA) where: Base-Base interactions energy: -553.800 where: short stacking energy: -212.068 Base-Backbone interact. energy: -2.569 local terms energy: -234.770508 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1357.011997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.011997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.611997 (E_RNA) where: Base-Base interactions energy: -830.108 where: short stacking energy: -332.600 Base-Backbone interact. energy: -0.859 local terms energy: -331.644368 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -90.807 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1325.218729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.218729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.418729 (E_RNA) where: Base-Base interactions energy: -777.671 where: short stacking energy: -316.704 Base-Backbone interact. energy: -1.508 local terms energy: -355.239527 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1309.674908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.674908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.674908 (E_RNA) where: Base-Base interactions energy: -763.407 where: short stacking energy: -319.412 Base-Backbone interact. energy: -1.056 local terms energy: -356.211405 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -99.216 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1296.683331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.683331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.683331 (E_RNA) where: Base-Base interactions energy: -761.888 where: short stacking energy: -313.987 Base-Backbone interact. energy: -2.169 local terms energy: -343.626625 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -71.643 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -89.836 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1163.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.554970 (E_RNA) where: Base-Base interactions energy: -681.052 where: short stacking energy: -277.650 Base-Backbone interact. energy: -2.699 local terms energy: -290.804089 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1104.730473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.730473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.330473 (E_RNA) where: Base-Base interactions energy: -621.619 where: short stacking energy: -242.778 Base-Backbone interact. energy: -2.271 local terms energy: -295.440653 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1085.493511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.493511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.893511 (E_RNA) where: Base-Base interactions energy: -625.880 where: short stacking energy: -255.362 Base-Backbone interact. energy: -1.508 local terms energy: -265.505045 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1084.693860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.693860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.093860 (E_RNA) where: Base-Base interactions energy: -607.431 where: short stacking energy: -242.327 Base-Backbone interact. energy: 0.740 local terms energy: -285.402344 where: bonds (distance) C4'-P energy: -59.743 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1081.910237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.710237 (E_RNA) where: Base-Base interactions energy: -619.526 where: short stacking energy: -239.102 Base-Backbone interact. energy: -2.161 local terms energy: -273.023463 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -943.240184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.240184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.440184 (E_RNA) where: Base-Base interactions energy: -524.543 where: short stacking energy: -211.063 Base-Backbone interact. energy: -1.370 local terms energy: -244.527832 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1350.878409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.878409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.278409 (E_RNA) where: Base-Base interactions energy: -816.259 where: short stacking energy: -336.409 Base-Backbone interact. energy: -2.930 local terms energy: -339.088559 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -96.058 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1337.522828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.522828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.722828 (E_RNA) where: Base-Base interactions energy: -792.552 where: short stacking energy: -322.699 Base-Backbone interact. energy: -1.363 local terms energy: -352.807178 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -92.490 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1303.988175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.988175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.588175 (E_RNA) where: Base-Base interactions energy: -753.123 where: short stacking energy: -314.518 Base-Backbone interact. energy: -1.412 local terms energy: -355.053350 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -76.673 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -94.754 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1271.924893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.924893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.324893 (E_RNA) where: Base-Base interactions energy: -752.803 where: short stacking energy: -308.639 Base-Backbone interact. energy: -0.993 local terms energy: -325.529690 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -87.964 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1163.153332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.153332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.353332 (E_RNA) where: Base-Base interactions energy: -666.169 where: short stacking energy: -270.985 Base-Backbone interact. energy: -1.604 local terms energy: -304.580588 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1150.104388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.104388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.504388 (E_RNA) where: Base-Base interactions energy: -671.307 where: short stacking energy: -281.875 Base-Backbone interact. energy: 0.412 local terms energy: -295.609191 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -70.157 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1084.192611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.192611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.392611 (E_RNA) where: Base-Base interactions energy: -626.514 where: short stacking energy: -255.260 Base-Backbone interact. energy: 0.754 local terms energy: -267.631941 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1065.048652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.048652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.048652 (E_RNA) where: Base-Base interactions energy: -603.022 where: short stacking energy: -255.062 Base-Backbone interact. energy: -1.127 local terms energy: -271.899234 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1052.996970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.996970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.396970 (E_RNA) where: Base-Base interactions energy: -609.634 where: short stacking energy: -220.129 Base-Backbone interact. energy: 2.362 local terms energy: -262.124841 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -985.243123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.243123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.243123 (E_RNA) where: Base-Base interactions energy: -573.748 where: short stacking energy: -225.233 Base-Backbone interact. energy: -2.083 local terms energy: -229.412163 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1366.363642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.363642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.363642 (E_RNA) where: Base-Base interactions energy: -808.572 where: short stacking energy: -313.930 Base-Backbone interact. energy: -4.545 local terms energy: -364.246785 where: bonds (distance) C4'-P energy: -77.244 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -90.916 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1340.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.193922 (E_RNA) where: Base-Base interactions energy: -795.720 where: short stacking energy: -323.658 Base-Backbone interact. energy: -2.076 local terms energy: -352.397530 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -91.439 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1309.664204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.664204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.264204 (E_RNA) where: Base-Base interactions energy: -763.051 where: short stacking energy: -321.696 Base-Backbone interact. energy: -3.477 local terms energy: -348.736377 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -76.309 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -97.140 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1307.489711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.489711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.489711 (E_RNA) where: Base-Base interactions energy: -749.259 where: short stacking energy: -323.330 Base-Backbone interact. energy: -0.857 local terms energy: -368.374339 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -71.812 flat angles C4'-P-C4' energy: -79.477 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -100.637 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1145.754311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.754311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.354311 (E_RNA) where: Base-Base interactions energy: -662.520 where: short stacking energy: -267.408 Base-Backbone interact. energy: -2.048 local terms energy: -286.786662 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1180.467644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.467644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.667644 (E_RNA) where: Base-Base interactions energy: -684.568 where: short stacking energy: -278.645 Base-Backbone interact. energy: -2.855 local terms energy: -302.244363 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1115.095891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.095891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.695891 (E_RNA) where: Base-Base interactions energy: -630.609 where: short stacking energy: -257.606 Base-Backbone interact. energy: -1.409 local terms energy: -297.678134 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1044.707854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.307854 (E_RNA) where: Base-Base interactions energy: -601.723 where: short stacking energy: -233.926 Base-Backbone interact. energy: 0.924 local terms energy: -258.509463 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1029.020914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.020914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.020914 (E_RNA) where: Base-Base interactions energy: -575.368 where: short stacking energy: -233.598 Base-Backbone interact. energy: -1.346 local terms energy: -263.306793 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -966.407578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.407578 (E_RNA) where: Base-Base interactions energy: -549.369 where: short stacking energy: -205.476 Base-Backbone interact. energy: -0.612 local terms energy: -245.427424 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1372.984256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.384256 (E_RNA) where: Base-Base interactions energy: -818.309 where: short stacking energy: -346.125 Base-Backbone interact. energy: 1.244 local terms energy: -363.319182 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -101.717 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1333.563954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.563954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.963954 (E_RNA) where: Base-Base interactions energy: -791.071 where: short stacking energy: -310.370 Base-Backbone interact. energy: 1.312 local terms energy: -351.205367 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -69.886 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -98.392 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1301.643320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.643320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.243320 (E_RNA) where: Base-Base interactions energy: -774.844 where: short stacking energy: -318.017 Base-Backbone interact. energy: -1.338 local terms energy: -331.061461 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1277.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.241895 (E_RNA) where: Base-Base interactions energy: -753.427 where: short stacking energy: -299.837 Base-Backbone interact. energy: 1.514 local terms energy: -331.328607 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -90.686 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1177.258895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.258895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.458895 (E_RNA) where: Base-Base interactions energy: -683.413 where: short stacking energy: -292.697 Base-Backbone interact. energy: -1.460 local terms energy: -301.585585 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -74.755 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1154.625373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.625373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.825373 (E_RNA) where: Base-Base interactions energy: -664.549 where: short stacking energy: -262.260 Base-Backbone interact. energy: -1.365 local terms energy: -297.911553 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -66.879 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1055.341529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.341529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.141529 (E_RNA) where: Base-Base interactions energy: -596.111 where: short stacking energy: -241.626 Base-Backbone interact. energy: -1.461 local terms energy: -270.570044 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1062.044003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.044003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.844003 (E_RNA) where: Base-Base interactions energy: -611.939 where: short stacking energy: -241.649 Base-Backbone interact. energy: -2.625 local terms energy: -260.279990 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1058.301969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.301969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.701969 (E_RNA) where: Base-Base interactions energy: -613.485 where: short stacking energy: -238.194 Base-Backbone interact. energy: -2.149 local terms energy: -259.068575 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -952.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.297541 (E_RNA) where: Base-Base interactions energy: -532.719 where: short stacking energy: -217.479 Base-Backbone interact. energy: 1.383 local terms energy: -251.961451 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1363.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.607581 (E_RNA) where: Base-Base interactions energy: -808.899 where: short stacking energy: -342.746 Base-Backbone interact. energy: -1.200 local terms energy: -358.508537 where: bonds (distance) C4'-P energy: -69.996 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -75.858 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1351.734049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.734049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.134049 (E_RNA) where: Base-Base interactions energy: -792.850 where: short stacking energy: -331.498 Base-Backbone interact. energy: 0.092 local terms energy: -366.376218 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -94.973 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1315.040800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.040800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.440800 (E_RNA) where: Base-Base interactions energy: -780.691 where: short stacking energy: -317.191 Base-Backbone interact. energy: -1.801 local terms energy: -339.948291 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -97.795 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1300.620599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.620599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.620599 (E_RNA) where: Base-Base interactions energy: -748.992 where: short stacking energy: -318.247 Base-Backbone interact. energy: -0.094 local terms energy: -362.534427 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -94.133 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1173.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.360539 (E_RNA) where: Base-Base interactions energy: -692.188 where: short stacking energy: -271.525 Base-Backbone interact. energy: 0.375 local terms energy: -292.547545 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1135.002743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.002743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.402743 (E_RNA) where: Base-Base interactions energy: -653.637 where: short stacking energy: -263.156 Base-Backbone interact. energy: -0.597 local terms energy: -288.168395 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1050.742896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.742896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.742896 (E_RNA) where: Base-Base interactions energy: -603.912 where: short stacking energy: -245.666 Base-Backbone interact. energy: -1.188 local terms energy: -256.643083 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1085.001412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.001412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.401412 (E_RNA) where: Base-Base interactions energy: -616.959 where: short stacking energy: -242.594 Base-Backbone interact. energy: -2.217 local terms energy: -273.225865 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1034.126315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.126315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.326315 (E_RNA) where: Base-Base interactions energy: -584.001 where: short stacking energy: -225.431 Base-Backbone interact. energy: -0.111 local terms energy: -259.214737 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -949.816487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.816487 (E_RNA) where: Base-Base interactions energy: -535.488 where: short stacking energy: -213.119 Base-Backbone interact. energy: 1.279 local terms energy: -235.607767 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1361.318789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.318789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.718789 (E_RNA) where: Base-Base interactions energy: -800.765 where: short stacking energy: -334.984 Base-Backbone interact. energy: -1.017 local terms energy: -366.936575 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -77.333 flat angles P-C4'-P energy: -55.657 tors. eta vs tors. theta energy: -99.315 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1359.750285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.750285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.350285 (E_RNA) where: Base-Base interactions energy: -816.972 where: short stacking energy: -347.309 Base-Backbone interact. energy: -1.493 local terms energy: -346.884777 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -93.993 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1325.236332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.236332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.436332 (E_RNA) where: Base-Base interactions energy: -784.919 where: short stacking energy: -315.068 Base-Backbone interact. energy: -1.007 local terms energy: -348.510981 where: bonds (distance) C4'-P energy: -68.782 bonds (distance) P-C4' energy: -68.872 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -87.037 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1283.640303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.640303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.240303 (E_RNA) where: Base-Base interactions energy: -763.747 where: short stacking energy: -318.432 Base-Backbone interact. energy: -2.533 local terms energy: -322.960136 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -73.485 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -87.097 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1186.197608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.197608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.797608 (E_RNA) where: Base-Base interactions energy: -690.611 where: short stacking energy: -289.844 Base-Backbone interact. energy: -2.785 local terms energy: -307.401338 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -68.298 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1164.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.503876 (E_RNA) where: Base-Base interactions energy: -699.535 where: short stacking energy: -283.953 Base-Backbone interact. energy: 4.101 local terms energy: -278.070094 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1175.483108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.483108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.483108 (E_RNA) where: Base-Base interactions energy: -708.551 where: short stacking energy: -289.510 Base-Backbone interact. energy: 2.983 local terms energy: -280.915786 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -80.176 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1051.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.042104 (E_RNA) where: Base-Base interactions energy: -595.710 where: short stacking energy: -226.966 Base-Backbone interact. energy: -1.568 local terms energy: -259.763812 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -975.337301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.337301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.937301 (E_RNA) where: Base-Base interactions energy: -527.011 where: short stacking energy: -222.667 Base-Backbone interact. energy: 2.650 local terms energy: -274.575933 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -968.978034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.978034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.178034 (E_RNA) where: Base-Base interactions energy: -537.017 where: short stacking energy: -203.560 Base-Backbone interact. energy: -0.635 local terms energy: -240.526060 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1379.971032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.171032 (E_RNA) where: Base-Base interactions energy: -813.756 where: short stacking energy: -344.825 Base-Backbone interact. energy: -1.752 local terms energy: -373.663484 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -103.990 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1359.095350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.695350 (E_RNA) where: Base-Base interactions energy: -805.063 where: short stacking energy: -323.711 Base-Backbone interact. energy: -1.275 local terms energy: -358.356517 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -70.907 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -99.148 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1305.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.486317 (E_RNA) where: Base-Base interactions energy: -755.126 where: short stacking energy: -298.254 Base-Backbone interact. energy: -0.733 local terms energy: -355.627522 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -94.823 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1272.093552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.093552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.093552 (E_RNA) where: Base-Base interactions energy: -735.290 where: short stacking energy: -305.917 Base-Backbone interact. energy: -1.537 local terms energy: -346.266591 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -66.597 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1163.626674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.626674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.026674 (E_RNA) where: Base-Base interactions energy: -689.508 where: short stacking energy: -275.818 Base-Backbone interact. energy: -2.618 local terms energy: -287.900651 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1184.353897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.353897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.553897 (E_RNA) where: Base-Base interactions energy: -684.403 where: short stacking energy: -276.780 Base-Backbone interact. energy: -0.695 local terms energy: -308.455604 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -76.866 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1161.560338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.560338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.160338 (E_RNA) where: Base-Base interactions energy: -676.334 where: short stacking energy: -281.738 Base-Backbone interact. energy: 2.262 local terms energy: -302.088216 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1080.179100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.179100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.379100 (E_RNA) where: Base-Base interactions energy: -617.930 where: short stacking energy: -244.562 Base-Backbone interact. energy: 0.664 local terms energy: -272.112725 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1025.173401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.173401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.573401 (E_RNA) where: Base-Base interactions energy: -601.013 where: short stacking energy: -228.586 Base-Backbone interact. energy: -2.054 local terms energy: -229.506760 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -964.984759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.984759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.384759 (E_RNA) where: Base-Base interactions energy: -523.862 where: short stacking energy: -226.299 Base-Backbone interact. energy: 1.134 local terms energy: -258.656584 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1388.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.383828 (E_RNA) where: Base-Base interactions energy: -828.225 where: short stacking energy: -345.613 Base-Backbone interact. energy: -1.918 local terms energy: -366.240914 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -72.190 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -100.025 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1357.400062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.400062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.000062 (E_RNA) where: Base-Base interactions energy: -803.704 where: short stacking energy: -330.204 Base-Backbone interact. energy: -1.930 local terms energy: -357.366373 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -94.131 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1318.135367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.135367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.335367 (E_RNA) where: Base-Base interactions energy: -770.750 where: short stacking energy: -319.807 Base-Backbone interact. energy: -0.025 local terms energy: -356.560805 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -99.302 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1258.184349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.184349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.184349 (E_RNA) where: Base-Base interactions energy: -725.631 where: short stacking energy: -315.881 Base-Backbone interact. energy: -2.213 local terms energy: -341.340388 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -58.399 tors. eta vs tors. theta energy: -93.328 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1169.636073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.636073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.036073 (E_RNA) where: Base-Base interactions energy: -676.028 where: short stacking energy: -277.161 Base-Backbone interact. energy: 10.589 local terms energy: -311.597756 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1168.950018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.950018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.350018 (E_RNA) where: Base-Base interactions energy: -668.554 where: short stacking energy: -274.625 Base-Backbone interact. energy: -2.526 local terms energy: -305.269588 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1096.534099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.534099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.734099 (E_RNA) where: Base-Base interactions energy: -627.626 where: short stacking energy: -245.339 Base-Backbone interact. energy: -3.009 local terms energy: -275.099387 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1093.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.096213 (E_RNA) where: Base-Base interactions energy: -639.353 where: short stacking energy: -249.295 Base-Backbone interact. energy: -0.877 local terms energy: -263.866435 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -979.809600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.809600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.609600 (E_RNA) where: Base-Base interactions energy: -514.769 where: short stacking energy: -207.148 Base-Backbone interact. energy: 0.016 local terms energy: -286.857029 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -71.640 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -977.979760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.979760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.579760 (E_RNA) where: Base-Base interactions energy: -552.514 where: short stacking energy: -206.311 Base-Backbone interact. energy: 0.697 local terms energy: -249.762937 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1401.015982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.015982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.215982 (E_RNA) where: Base-Base interactions energy: -820.540 where: short stacking energy: -344.331 Base-Backbone interact. energy: 1.305 local terms energy: -390.980609 where: bonds (distance) C4'-P energy: -79.927 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -104.081 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1359.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.183779 (E_RNA) where: Base-Base interactions energy: -804.398 where: short stacking energy: -342.267 Base-Backbone interact. energy: -0.688 local terms energy: -362.097990 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1332.446815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.446815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.046815 (E_RNA) where: Base-Base interactions energy: -781.659 where: short stacking energy: -312.897 Base-Backbone interact. energy: -2.116 local terms energy: -354.271853 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -69.987 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -100.637 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1299.586883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.586883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.786883 (E_RNA) where: Base-Base interactions energy: -754.608 where: short stacking energy: -324.334 Base-Backbone interact. energy: -0.785 local terms energy: -353.394343 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -81.310 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -98.257 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1137.868926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.868926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.068926 (E_RNA) where: Base-Base interactions energy: -647.475 where: short stacking energy: -259.665 Base-Backbone interact. energy: -2.534 local terms energy: -297.059913 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1148.377877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.377877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.777877 (E_RNA) where: Base-Base interactions energy: -662.780 where: short stacking energy: -275.148 Base-Backbone interact. energy: -2.540 local terms energy: -290.458367 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1112.274751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.274751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.874751 (E_RNA) where: Base-Base interactions energy: -628.773 where: short stacking energy: -236.506 Base-Backbone interact. energy: 3.398 local terms energy: -292.499726 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: -194.400 (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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1061.705233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.705233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.105233 (E_RNA) where: Base-Base interactions energy: -606.954 where: short stacking energy: -223.591 Base-Backbone interact. energy: 1.505 local terms energy: -263.656357 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -999.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.424645 (E_RNA) where: Base-Base interactions energy: -563.831 where: short stacking energy: -226.210 Base-Backbone interact. energy: -0.066 local terms energy: -259.527475 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -969.539836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.539836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.139836 (E_RNA) where: Base-Base interactions energy: -543.644 where: short stacking energy: -189.910 Base-Backbone interact. energy: -0.228 local terms energy: -240.268168 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1373.272433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.272433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.272433 (E_RNA) where: Base-Base interactions energy: -827.482 where: short stacking energy: -347.794 Base-Backbone interact. energy: -2.434 local terms energy: -354.356525 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -92.925 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1347.750432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.750432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.950432 (E_RNA) where: Base-Base interactions energy: -785.735 where: short stacking energy: -332.785 Base-Backbone interact. energy: -1.434 local terms energy: -369.782019 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -103.017 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1353.182371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.182371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.582371 (E_RNA) where: Base-Base interactions energy: -810.288 where: short stacking energy: -335.492 Base-Backbone interact. energy: -0.855 local terms energy: -349.439293 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -70.658 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -91.869 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1260.617832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.617832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.817832 (E_RNA) where: Base-Base interactions energy: -745.288 where: short stacking energy: -315.139 Base-Backbone interact. energy: -2.239 local terms energy: -322.290822 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -95.680 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1185.700551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.700551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.100551 (E_RNA) where: Base-Base interactions energy: -691.021 where: short stacking energy: -262.670 Base-Backbone interact. energy: 1.350 local terms energy: -303.429850 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1133.542969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.542969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.942969 (E_RNA) where: Base-Base interactions energy: -650.573 where: short stacking energy: -254.728 Base-Backbone interact. energy: 0.553 local terms energy: -290.923191 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1087.165163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.165163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.565163 (E_RNA) where: Base-Base interactions energy: -607.606 where: short stacking energy: -255.642 Base-Backbone interact. energy: -0.693 local terms energy: -286.265824 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1113.642213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.642213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.842213 (E_RNA) where: Base-Base interactions energy: -663.609 where: short stacking energy: -265.568 Base-Backbone interact. energy: 0.196 local terms energy: -259.429021 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -968.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.372385 (E_RNA) where: Base-Base interactions energy: -537.918 where: short stacking energy: -212.225 Base-Backbone interact. energy: -0.697 local terms energy: -247.757497 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -937.042502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.042502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.242502 (E_RNA) where: Base-Base interactions energy: -532.361 where: short stacking energy: -210.633 Base-Backbone interact. energy: 1.110 local terms energy: -232.991158 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1375.153921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.153921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.553921 (E_RNA) where: Base-Base interactions energy: -816.581 where: short stacking energy: -342.013 Base-Backbone interact. energy: -1.166 local terms energy: -364.807035 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -87.780 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1327.069994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.069994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.469994 (E_RNA) where: Base-Base interactions energy: -761.252 where: short stacking energy: -313.868 Base-Backbone interact. energy: -1.495 local terms energy: -371.722516 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -81.402 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -97.595 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1316.760635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.360635 (E_RNA) where: Base-Base interactions energy: -764.366 where: short stacking energy: -312.215 Base-Backbone interact. energy: -0.778 local terms energy: -357.217141 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -96.499 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1200.755165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.755165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.355165 (E_RNA) where: Base-Base interactions energy: -705.202 where: short stacking energy: -289.377 Base-Backbone interact. energy: -1.482 local terms energy: -299.670968 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1258.910693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.910693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.510693 (E_RNA) where: Base-Base interactions energy: -737.476 where: short stacking energy: -317.548 Base-Backbone interact. energy: -1.848 local terms energy: -334.186955 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1139.416698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.416698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.816698 (E_RNA) where: Base-Base interactions energy: -646.468 where: short stacking energy: -226.541 Base-Backbone interact. energy: -1.123 local terms energy: -299.226477 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1076.868357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.868357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.668357 (E_RNA) where: Base-Base interactions energy: -602.039 where: short stacking energy: -245.228 Base-Backbone interact. energy: -1.859 local terms energy: -285.770306 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1004.045430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.045430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.445430 (E_RNA) where: Base-Base interactions energy: -556.022 where: short stacking energy: -247.965 Base-Backbone interact. energy: -0.906 local terms energy: -281.517878 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1085.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.451668 (E_RNA) where: Base-Base interactions energy: -638.806 where: short stacking energy: -245.512 Base-Backbone interact. energy: -0.396 local terms energy: -270.249293 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -925.010970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.010970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.410970 (E_RNA) where: Base-Base interactions energy: -521.386 where: short stacking energy: -213.432 Base-Backbone interact. energy: -0.705 local terms energy: -237.319778 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1378.264717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.264717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.664717 (E_RNA) where: Base-Base interactions energy: -816.866 where: short stacking energy: -346.952 Base-Backbone interact. energy: -0.726 local terms energy: -368.073149 where: bonds (distance) C4'-P energy: -72.377 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -88.628 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1336.088404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.088404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.488404 (E_RNA) where: Base-Base interactions energy: -796.966 where: short stacking energy: -339.603 Base-Backbone interact. energy: -1.835 local terms energy: -344.687651 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -99.655 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1296.948221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.348221 (E_RNA) where: Base-Base interactions energy: -751.378 where: short stacking energy: -312.574 Base-Backbone interact. energy: -0.270 local terms energy: -352.700489 where: bonds (distance) C4'-P energy: -66.636 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -94.743 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1208.076907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.076907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.676907 (E_RNA) where: Base-Base interactions energy: -697.207 where: short stacking energy: -294.982 Base-Backbone interact. energy: -1.023 local terms energy: -324.446362 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1240.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.420538 (E_RNA) where: Base-Base interactions energy: -735.617 where: short stacking energy: -304.449 Base-Backbone interact. energy: -0.504 local terms energy: -311.299327 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1174.346626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.346626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.546626 (E_RNA) where: Base-Base interactions energy: -691.312 where: short stacking energy: -284.394 Base-Backbone interact. energy: 1.858 local terms energy: -294.092348 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -70.919 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -70.780 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1086.479956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.479956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.879956 (E_RNA) where: Base-Base interactions energy: -614.622 where: short stacking energy: -245.634 Base-Backbone interact. energy: -2.252 local terms energy: -277.005770 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1072.460809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.460809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.060809 (E_RNA) where: Base-Base interactions energy: -622.412 where: short stacking energy: -251.301 Base-Backbone interact. energy: -0.848 local terms energy: -272.800878 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1043.479697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.479697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.479697 (E_RNA) where: Base-Base interactions energy: -590.494 where: short stacking energy: -240.249 Base-Backbone interact. energy: -3.362 local terms energy: -260.624353 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -931.415005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.415005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.015005 (E_RNA) where: Base-Base interactions energy: -518.223 where: short stacking energy: -194.926 Base-Backbone interact. energy: -1.015 local terms energy: -235.777155 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1368.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.908125 (E_RNA) where: Base-Base interactions energy: -828.798 where: short stacking energy: -346.741 Base-Backbone interact. energy: -2.818 local terms energy: -344.292021 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1369.710620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.710620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.710620 (E_RNA) where: Base-Base interactions energy: -799.198 where: short stacking energy: -345.161 Base-Backbone interact. energy: -2.144 local terms energy: -379.368980 where: bonds (distance) C4'-P energy: -63.053 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -58.417 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1308.308187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.308187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.308187 (E_RNA) where: Base-Base interactions energy: -779.612 where: short stacking energy: -320.385 Base-Backbone interact. energy: -0.374 local terms energy: -339.322002 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -68.175 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1290.544953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.944953 (E_RNA) where: Base-Base interactions energy: -774.260 where: short stacking energy: -319.624 Base-Backbone interact. energy: 1.085 local terms energy: -324.769754 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -94.980 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1154.955993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.955993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.155993 (E_RNA) where: Base-Base interactions energy: -688.379 where: short stacking energy: -273.116 Base-Backbone interact. energy: -2.316 local terms energy: -273.460861 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -77.957 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1175.546752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.546752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.746752 (E_RNA) where: Base-Base interactions energy: -686.328 where: short stacking energy: -265.916 Base-Backbone interact. energy: 2.209 local terms energy: -300.627805 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -71.714 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1101.785736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.785736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.785736 (E_RNA) where: Base-Base interactions energy: -630.279 where: short stacking energy: -240.944 Base-Backbone interact. energy: -0.871 local terms energy: -281.635272 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1069.784179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.784179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.384179 (E_RNA) where: Base-Base interactions energy: -615.761 where: short stacking energy: -251.316 Base-Backbone interact. energy: -1.401 local terms energy: -276.221905 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1017.764118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.764118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.564118 (E_RNA) where: Base-Base interactions energy: -573.914 where: short stacking energy: -210.444 Base-Backbone interact. energy: -1.712 local terms energy: -263.937381 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -925.173013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.173013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.973013 (E_RNA) where: Base-Base interactions energy: -495.957 where: short stacking energy: -199.213 Base-Backbone interact. energy: -1.134 local terms energy: -249.882211 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1375.514827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.514827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.114827 (E_RNA) where: Base-Base interactions energy: -819.948 where: short stacking energy: -359.725 Base-Backbone interact. energy: -2.640 local terms energy: -358.526933 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -54.757 tors. eta vs tors. theta energy: -98.664 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1344.339714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.339714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.739714 (E_RNA) where: Base-Base interactions energy: -791.639 where: short stacking energy: -345.963 Base-Backbone interact. energy: -0.746 local terms energy: -359.355476 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -67.247 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -101.669 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1299.431368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.431368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.631368 (E_RNA) where: Base-Base interactions energy: -761.728 where: short stacking energy: -323.913 Base-Backbone interact. energy: -0.995 local terms energy: -345.908647 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1246.569590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.569590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.969590 (E_RNA) where: Base-Base interactions energy: -723.845 where: short stacking energy: -296.584 Base-Backbone interact. energy: -2.394 local terms energy: -327.729671 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -70.986 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1172.641251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.641251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.241251 (E_RNA) where: Base-Base interactions energy: -670.932 where: short stacking energy: -262.730 Base-Backbone interact. energy: -0.776 local terms energy: -306.533263 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -67.851 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1159.107678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.107678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.707678 (E_RNA) where: Base-Base interactions energy: -667.147 where: short stacking energy: -255.106 Base-Backbone interact. energy: -1.675 local terms energy: -304.886343 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1100.588019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.588019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.988019 (E_RNA) where: Base-Base interactions energy: -616.109 where: short stacking energy: -246.695 Base-Backbone interact. energy: 1.975 local terms energy: -293.854770 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1039.792143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.792143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.392143 (E_RNA) where: Base-Base interactions energy: -583.486 where: short stacking energy: -228.066 Base-Backbone interact. energy: -0.991 local terms energy: -278.915505 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1025.909874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.909874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.109874 (E_RNA) where: Base-Base interactions energy: -557.217 where: short stacking energy: -212.679 Base-Backbone interact. energy: -1.233 local terms energy: -276.659914 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -950.777292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.777292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.577292 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -211.389 Base-Backbone interact. energy: -2.181 local terms energy: -240.750174 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1366.531348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.531348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.131348 (E_RNA) where: Base-Base interactions energy: -801.516 where: short stacking energy: -347.352 Base-Backbone interact. energy: 1.807 local terms energy: -372.421764 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -98.307 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1331.436728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.436728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.836728 (E_RNA) where: Base-Base interactions energy: -788.538 where: short stacking energy: -317.237 Base-Backbone interact. energy: -1.195 local terms energy: -349.103472 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1323.521686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.521686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.121686 (E_RNA) where: Base-Base interactions energy: -757.161 where: short stacking energy: -315.793 Base-Backbone interact. energy: -1.585 local terms energy: -370.375656 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -73.812 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -62.906 tors. eta vs tors. theta energy: -92.064 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1218.790519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.790519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.390519 (E_RNA) where: Base-Base interactions energy: -693.851 where: short stacking energy: -285.079 Base-Backbone interact. energy: 1.336 local terms energy: -340.876450 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -78.447 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1213.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.754216 (E_RNA) where: Base-Base interactions energy: -693.194 where: short stacking energy: -291.104 Base-Backbone interact. energy: -2.481 local terms energy: -323.078798 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -89.361 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1188.119269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.119269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.519269 (E_RNA) where: Base-Base interactions energy: -677.211 where: short stacking energy: -279.734 Base-Backbone interact. energy: -2.511 local terms energy: -315.797453 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1083.328401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.328401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.928401 (E_RNA) where: Base-Base interactions energy: -598.997 where: short stacking energy: -235.895 Base-Backbone interact. energy: -1.387 local terms energy: -297.544652 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1042.584070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.584070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.384070 (E_RNA) where: Base-Base interactions energy: -598.303 where: short stacking energy: -248.288 Base-Backbone interact. energy: -1.590 local terms energy: -264.491108 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1071.698014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.298014 (E_RNA) where: Base-Base interactions energy: -597.095 where: short stacking energy: -235.898 Base-Backbone interact. energy: 0.781 local terms energy: -289.983755 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -973.365425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.365425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.565425 (E_RNA) where: Base-Base interactions energy: -553.744 where: short stacking energy: -222.700 Base-Backbone interact. energy: 1.302 local terms energy: -257.122867 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1362.380134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.380134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.780134 (E_RNA) where: Base-Base interactions energy: -803.754 where: short stacking energy: -336.119 Base-Backbone interact. energy: -2.660 local terms energy: -363.365707 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -78.764 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -99.776 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1303.079206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.079206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.079206 (E_RNA) where: Base-Base interactions energy: -764.271 where: short stacking energy: -313.273 Base-Backbone interact. energy: -2.153 local terms energy: -347.654548 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -79.862 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1330.418826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.418826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.018826 (E_RNA) where: Base-Base interactions energy: -781.600 where: short stacking energy: -326.934 Base-Backbone interact. energy: -1.591 local terms energy: -352.828106 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -101.569 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1231.630532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.630532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.830532 (E_RNA) where: Base-Base interactions energy: -709.075 where: short stacking energy: -299.319 Base-Backbone interact. energy: -0.709 local terms energy: -331.045946 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -82.252 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1237.525813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.525813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.525813 (E_RNA) where: Base-Base interactions energy: -700.329 where: short stacking energy: -299.629 Base-Backbone interact. energy: -0.688 local terms energy: -347.508367 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1143.992316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.992316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.992316 (E_RNA) where: Base-Base interactions energy: -669.727 where: short stacking energy: -272.889 Base-Backbone interact. energy: -0.657 local terms energy: -284.608999 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1077.899543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.899543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.899543 (E_RNA) where: Base-Base interactions energy: -604.542 where: short stacking energy: -246.430 Base-Backbone interact. energy: -0.843 local terms energy: -301.514640 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1067.465038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.465038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.465038 (E_RNA) where: Base-Base interactions energy: -601.654 where: short stacking energy: -233.071 Base-Backbone interact. energy: -1.770 local terms energy: -275.041717 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -67.499 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1045.125497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.125497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.925497 (E_RNA) where: Base-Base interactions energy: -586.765 where: short stacking energy: -233.118 Base-Backbone interact. energy: -2.713 local terms energy: -268.447338 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -948.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.977435 (E_RNA) where: Base-Base interactions energy: -511.296 where: short stacking energy: -216.911 Base-Backbone interact. energy: -3.723 local terms energy: -260.958165 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1372.781672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.781672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.181672 (E_RNA) where: Base-Base interactions energy: -814.111 where: short stacking energy: -343.449 Base-Backbone interact. energy: -1.183 local terms energy: -364.888413 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -103.663 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1333.581138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.581138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.181138 (E_RNA) where: Base-Base interactions energy: -793.420 where: short stacking energy: -343.483 Base-Backbone interact. energy: 0.702 local terms energy: -346.462464 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -52.130 tors. eta vs tors. theta energy: -97.951 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1282.557343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.557343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.957343 (E_RNA) where: Base-Base interactions energy: -738.554 where: short stacking energy: -299.261 Base-Backbone interact. energy: -2.536 local terms energy: -348.866792 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -96.334 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1241.590403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.590403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.790403 (E_RNA) where: Base-Base interactions energy: -720.269 where: short stacking energy: -283.407 Base-Backbone interact. energy: -1.405 local terms energy: -329.117021 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -70.224 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1213.742398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.742398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.542398 (E_RNA) where: Base-Base interactions energy: -681.699 where: short stacking energy: -292.180 Base-Backbone interact. energy: -0.201 local terms energy: -344.642797 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -92.490 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1163.876251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.876251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.076251 (E_RNA) where: Base-Base interactions energy: -670.753 where: short stacking energy: -273.694 Base-Backbone interact. energy: -2.185 local terms energy: -300.138008 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1108.910403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.910403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.310403 (E_RNA) where: Base-Base interactions energy: -633.241 where: short stacking energy: -278.561 Base-Backbone interact. energy: 2.758 local terms energy: -294.827398 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1058.745193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.745193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.945193 (E_RNA) where: Base-Base interactions energy: -596.742 where: short stacking energy: -239.094 Base-Backbone interact. energy: 1.087 local terms energy: -272.290130 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1011.870936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.870936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.870936 (E_RNA) where: Base-Base interactions energy: -545.737 where: short stacking energy: -212.788 Base-Backbone interact. energy: -1.816 local terms energy: -284.318054 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -943.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.611993 (E_RNA) where: Base-Base interactions energy: -520.001 where: short stacking energy: -228.552 Base-Backbone interact. energy: -0.078 local terms energy: -259.532729 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1379.456708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.456708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.856708 (E_RNA) where: Base-Base interactions energy: -814.533 where: short stacking energy: -340.330 Base-Backbone interact. energy: 2.094 local terms energy: -374.418390 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -78.693 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -106.487 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1351.116025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.116025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.516025 (E_RNA) where: Base-Base interactions energy: -803.472 where: short stacking energy: -342.052 Base-Backbone interact. energy: 3.368 local terms energy: -358.411671 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -81.765 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -97.180 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1266.210496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.410496 (E_RNA) where: Base-Base interactions energy: -734.959 where: short stacking energy: -310.203 Base-Backbone interact. energy: -0.920 local terms energy: -339.531008 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -96.317 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1212.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.886373 (E_RNA) where: Base-Base interactions energy: -707.588 where: short stacking energy: -311.420 Base-Backbone interact. energy: -2.490 local terms energy: -311.808253 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1207.705594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.705594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.905594 (E_RNA) where: Base-Base interactions energy: -685.857 where: short stacking energy: -284.375 Base-Backbone interact. energy: 1.735 local terms energy: -332.783416 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1161.399764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.399764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.799764 (E_RNA) where: Base-Base interactions energy: -680.102 where: short stacking energy: -286.766 Base-Backbone interact. energy: 2.358 local terms energy: -300.056647 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1122.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.849722 (E_RNA) where: Base-Base interactions energy: -629.160 where: short stacking energy: -273.335 Base-Backbone interact. energy: 1.497 local terms energy: -313.186856 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1022.381431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.381431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.181431 (E_RNA) where: Base-Base interactions energy: -588.755 where: short stacking energy: -231.271 Base-Backbone interact. energy: 0.386 local terms energy: -246.812442 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -998.020670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.020670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.620670 (E_RNA) where: Base-Base interactions energy: -566.107 where: short stacking energy: -235.199 Base-Backbone interact. energy: 0.564 local terms energy: -256.077387 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1000.205258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.205258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.605258 (E_RNA) where: Base-Base interactions energy: -581.474 where: short stacking energy: -213.725 Base-Backbone interact. energy: -0.869 local terms energy: -225.262430 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1386.160139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.160139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.560139 (E_RNA) where: Base-Base interactions energy: -834.629 where: short stacking energy: -353.574 Base-Backbone interact. energy: -1.875 local terms energy: -357.055882 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -103.086 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1337.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.471110 (E_RNA) where: Base-Base interactions energy: -793.078 where: short stacking energy: -342.644 Base-Backbone interact. energy: -1.101 local terms energy: -354.292505 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -97.021 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1267.945890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.945890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.345890 (E_RNA) where: Base-Base interactions energy: -741.053 where: short stacking energy: -312.572 Base-Backbone interact. energy: 0.165 local terms energy: -334.458013 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1218.980700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.980700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.180700 (E_RNA) where: Base-Base interactions energy: -711.416 where: short stacking energy: -278.392 Base-Backbone interact. energy: -1.406 local terms energy: -315.358117 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1174.680784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.680784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.280784 (E_RNA) where: Base-Base interactions energy: -689.907 where: short stacking energy: -272.662 Base-Backbone interact. energy: -0.750 local terms energy: -289.623697 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1174.226477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.226477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.426477 (E_RNA) where: Base-Base interactions energy: -694.252 where: short stacking energy: -271.457 Base-Backbone interact. energy: 2.246 local terms energy: -291.421066 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1096.903067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.903067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.703067 (E_RNA) where: Base-Base interactions energy: -624.745 where: short stacking energy: -254.412 Base-Backbone interact. energy: -0.811 local terms energy: -293.146584 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1058.032510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.032510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.032510 (E_RNA) where: Base-Base interactions energy: -616.066 where: short stacking energy: -244.451 Base-Backbone interact. energy: 1.767 local terms energy: -254.733468 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -966.586594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.586594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.586594 (E_RNA) where: Base-Base interactions energy: -521.707 where: short stacking energy: -203.779 Base-Backbone interact. energy: -0.555 local terms energy: -264.324402 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -998.067788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.067788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.267788 (E_RNA) where: Base-Base interactions energy: -591.200 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.422 local terms energy: -224.646566 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1370.340324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.340324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.940324 (E_RNA) where: Base-Base interactions energy: -814.541 where: short stacking energy: -342.752 Base-Backbone interact. energy: -1.355 local terms energy: -360.044445 where: bonds (distance) C4'-P energy: -69.469 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -56.630 tors. eta vs tors. theta energy: -94.704 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1322.801201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.801201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.401201 (E_RNA) where: Base-Base interactions energy: -777.195 where: short stacking energy: -307.047 Base-Backbone interact. energy: 0.630 local terms energy: -351.836402 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -77.160 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1282.555327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.555327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.955327 (E_RNA) where: Base-Base interactions energy: -764.001 where: short stacking energy: -305.856 Base-Backbone interact. energy: -0.862 local terms energy: -325.092223 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -63.159 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -90.259 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1220.242582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.242582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.042582 (E_RNA) where: Base-Base interactions energy: -695.036 where: short stacking energy: -294.919 Base-Backbone interact. energy: -0.856 local terms energy: -337.150687 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1208.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.565745 (E_RNA) where: Base-Base interactions energy: -710.420 where: short stacking energy: -304.060 Base-Backbone interact. energy: -2.355 local terms energy: -306.790180 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1146.342532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.342532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.342532 (E_RNA) where: Base-Base interactions energy: -679.443 where: short stacking energy: -285.581 Base-Backbone interact. energy: 0.319 local terms energy: -287.217641 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1084.810326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.810326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.810326 (E_RNA) where: Base-Base interactions energy: -610.010 where: short stacking energy: -249.958 Base-Backbone interact. energy: -0.928 local terms energy: -293.871831 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1035.730190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.730190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.730190 (E_RNA) where: Base-Base interactions energy: -602.291 where: short stacking energy: -222.249 Base-Backbone interact. energy: 0.734 local terms energy: -245.173343 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1023.597836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.597836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.797836 (E_RNA) where: Base-Base interactions energy: -562.680 where: short stacking energy: -209.821 Base-Backbone interact. energy: -0.575 local terms energy: -269.543413 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -973.455071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.455071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.855071 (E_RNA) where: Base-Base interactions energy: -560.988 where: short stacking energy: -205.933 Base-Backbone interact. energy: 4.641 local terms energy: -233.508064 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1387.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.434403 (E_RNA) where: Base-Base interactions energy: -820.715 where: short stacking energy: -342.661 Base-Backbone interact. energy: -3.282 local terms energy: -374.437725 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -69.709 flat angles C4'-P-C4' energy: -82.562 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -105.067 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1331.509473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.509473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.709473 (E_RNA) where: Base-Base interactions energy: -785.906 where: short stacking energy: -333.277 Base-Backbone interact. energy: 6.735 local terms energy: -361.538418 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -54.090 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1294.017550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.417550 (E_RNA) where: Base-Base interactions energy: -748.468 where: short stacking energy: -305.242 Base-Backbone interact. energy: -1.739 local terms energy: -351.210558 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -78.413 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1234.623788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.623788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.623788 (E_RNA) where: Base-Base interactions energy: -720.614 where: short stacking energy: -283.755 Base-Backbone interact. energy: -2.079 local terms energy: -322.930571 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1189.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.674681 (E_RNA) where: Base-Base interactions energy: -693.904 where: short stacking energy: -285.390 Base-Backbone interact. energy: 0.326 local terms energy: -305.096197 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1150.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.866448 (E_RNA) where: Base-Base interactions energy: -658.989 where: short stacking energy: -273.164 Base-Backbone interact. energy: -2.339 local terms energy: -294.538728 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -67.256 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1082.918921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.918921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.518921 (E_RNA) where: Base-Base interactions energy: -612.753 where: short stacking energy: -242.022 Base-Backbone interact. energy: 0.084 local terms energy: -293.849779 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1073.743826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.743826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.543826 (E_RNA) where: Base-Base interactions energy: -597.210 where: short stacking energy: -236.658 Base-Backbone interact. energy: -1.003 local terms energy: -288.330079 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -66.616 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1026.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.486631 (E_RNA) where: Base-Base interactions energy: -597.725 where: short stacking energy: -227.689 Base-Backbone interact. energy: 0.693 local terms energy: -245.454676 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -988.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.698524 (E_RNA) where: Base-Base interactions energy: -543.904 where: short stacking energy: -229.774 Base-Backbone interact. energy: 0.187 local terms energy: -262.981580 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1389.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.484685 (E_RNA) where: Base-Base interactions energy: -819.143 where: short stacking energy: -349.820 Base-Backbone interact. energy: -1.089 local terms energy: -375.252952 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -83.480 flat angles P-C4'-P energy: -51.579 tors. eta vs tors. theta energy: -106.158 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1316.763910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.763910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.363910 (E_RNA) where: Base-Base interactions energy: -777.145 where: short stacking energy: -318.761 Base-Backbone interact. energy: -1.231 local terms energy: -343.988208 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -65.705 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1293.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.590154 (E_RNA) where: Base-Base interactions energy: -755.009 where: short stacking energy: -315.384 Base-Backbone interact. energy: 0.098 local terms energy: -351.679548 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1241.944688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.944688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.344688 (E_RNA) where: Base-Base interactions energy: -710.542 where: short stacking energy: -298.853 Base-Backbone interact. energy: -1.425 local terms energy: -337.378269 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1226.527194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.527194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.327194 (E_RNA) where: Base-Base interactions energy: -717.491 where: short stacking energy: -276.991 Base-Backbone interact. energy: 2.154 local terms energy: -323.989921 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -79.495 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1129.883843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.883843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.283843 (E_RNA) where: Base-Base interactions energy: -655.835 where: short stacking energy: -254.745 Base-Backbone interact. energy: 0.712 local terms energy: -282.160170 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1105.142658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.142658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.542658 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -263.558 Base-Backbone interact. energy: -1.588 local terms energy: -297.827962 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1031.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.501804 (E_RNA) where: Base-Base interactions energy: -572.925 where: short stacking energy: -248.417 Base-Backbone interact. energy: -1.248 local terms energy: -279.328111 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1061.814142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.814142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.814142 (E_RNA) where: Base-Base interactions energy: -615.189 where: short stacking energy: -229.674 Base-Backbone interact. energy: 2.846 local terms energy: -269.471258 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -992.163349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.163349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.363349 (E_RNA) where: Base-Base interactions energy: -560.709 where: short stacking energy: -215.899 Base-Backbone interact. energy: 0.563 local terms energy: -241.216749 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1376.207031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.207031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.607031 (E_RNA) where: Base-Base interactions energy: -838.354 where: short stacking energy: -344.511 Base-Backbone interact. energy: -2.338 local terms energy: -342.915957 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1321.013327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.013327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.413327 (E_RNA) where: Base-Base interactions energy: -794.646 where: short stacking energy: -324.852 Base-Backbone interact. energy: -0.815 local terms energy: -332.951766 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -70.574 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1301.876093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.276093 (E_RNA) where: Base-Base interactions energy: -793.243 where: short stacking energy: -315.671 Base-Backbone interact. energy: -0.665 local terms energy: -315.368432 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1230.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.037200 (E_RNA) where: Base-Base interactions energy: -725.834 where: short stacking energy: -291.593 Base-Backbone interact. energy: 0.845 local terms energy: -315.048149 where: bonds (distance) C4'-P energy: -64.541 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1230.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.638370 (E_RNA) where: Base-Base interactions energy: -719.217 where: short stacking energy: -282.690 Base-Backbone interact. energy: -2.412 local terms energy: -316.008827 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1117.999619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.999619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.999619 (E_RNA) where: Base-Base interactions energy: -650.914 where: short stacking energy: -259.190 Base-Backbone interact. energy: 0.877 local terms energy: -278.961938 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1101.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.672760 (E_RNA) where: Base-Base interactions energy: -622.942 where: short stacking energy: -265.836 Base-Backbone interact. energy: -0.507 local terms energy: -291.223216 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1061.555710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.555710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.355710 (E_RNA) where: Base-Base interactions energy: -613.407 where: short stacking energy: -260.092 Base-Backbone interact. energy: -0.742 local terms energy: -260.206851 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -965.386390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.386390 (E_RNA) where: Base-Base interactions energy: -523.544 where: short stacking energy: -216.017 Base-Backbone interact. energy: 0.971 local terms energy: -262.813515 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -985.626935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.626935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.226935 (E_RNA) where: Base-Base interactions energy: -552.292 where: short stacking energy: -211.823 Base-Backbone interact. energy: 2.220 local terms energy: -241.155159 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1381.044392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.044392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.444392 (E_RNA) where: Base-Base interactions energy: -814.791 where: short stacking energy: -342.372 Base-Backbone interact. energy: -1.589 local terms energy: -372.063895 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -107.966 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1328.657127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.657127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.257127 (E_RNA) where: Base-Base interactions energy: -783.274 where: short stacking energy: -323.935 Base-Backbone interact. energy: -2.222 local terms energy: -348.761337 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -91.715 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1292.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.450733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.050733 (E_RNA) where: Base-Base interactions energy: -759.733 where: short stacking energy: -289.286 Base-Backbone interact. energy: -3.380 local terms energy: -334.938186 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1247.939196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.939196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.139196 (E_RNA) where: Base-Base interactions energy: -751.543 where: short stacking energy: -297.179 Base-Backbone interact. energy: -0.443 local terms energy: -305.152515 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1236.407689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.407689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.607689 (E_RNA) where: Base-Base interactions energy: -710.685 where: short stacking energy: -292.194 Base-Backbone interact. energy: -1.154 local terms energy: -333.768389 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1159.375564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.375564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.575564 (E_RNA) where: Base-Base interactions energy: -658.826 where: short stacking energy: -259.166 Base-Backbone interact. energy: 0.241 local terms energy: -309.991246 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1094.711278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.711278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.711278 (E_RNA) where: Base-Base interactions energy: -611.058 where: short stacking energy: -248.811 Base-Backbone interact. energy: 1.155 local terms energy: -295.808275 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -73.934 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1072.033816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.033816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.433816 (E_RNA) where: Base-Base interactions energy: -619.576 where: short stacking energy: -240.797 Base-Backbone interact. energy: 0.117 local terms energy: -259.974847 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1032.921052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.921052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.321052 (E_RNA) where: Base-Base interactions energy: -569.007 where: short stacking energy: -235.149 Base-Backbone interact. energy: -1.253 local terms energy: -279.060806 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -932.106951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.106951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.506951 (E_RNA) where: Base-Base interactions energy: -518.292 where: short stacking energy: -205.789 Base-Backbone interact. energy: -0.996 local terms energy: -256.218967 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1389.778556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.778556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.178556 (E_RNA) where: Base-Base interactions energy: -843.101 where: short stacking energy: -359.998 Base-Backbone interact. energy: -0.938 local terms energy: -353.139558 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -101.086 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1318.672576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.672576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.072576 (E_RNA) where: Base-Base interactions energy: -789.073 where: short stacking energy: -319.780 Base-Backbone interact. energy: -0.609 local terms energy: -336.390091 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -76.254 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -94.152 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1321.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.616938 (E_RNA) where: Base-Base interactions energy: -780.664 where: short stacking energy: -313.886 Base-Backbone interact. energy: -1.234 local terms energy: -352.718793 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -78.424 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -92.577 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1256.288816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.288816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.288816 (E_RNA) where: Base-Base interactions energy: -742.990 where: short stacking energy: -297.866 Base-Backbone interact. energy: -0.233 local terms energy: -324.065310 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -81.285 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1244.597142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.597142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.197142 (E_RNA) where: Base-Base interactions energy: -738.072 where: short stacking energy: -287.604 Base-Backbone interact. energy: -1.135 local terms energy: -310.989999 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -82.292 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1140.551291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.551291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.551291 (E_RNA) where: Base-Base interactions energy: -649.984 where: short stacking energy: -255.022 Base-Backbone interact. energy: -2.012 local terms energy: -299.554807 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1116.090990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.090990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.690990 (E_RNA) where: Base-Base interactions energy: -620.350 where: short stacking energy: -260.974 Base-Backbone interact. energy: -1.128 local terms energy: -309.213472 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1084.386930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.386930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.786930 (E_RNA) where: Base-Base interactions energy: -611.567 where: short stacking energy: -243.175 Base-Backbone interact. energy: -1.566 local terms energy: -287.653945 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1061.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.449333 (E_RNA) where: Base-Base interactions energy: -592.796 where: short stacking energy: -241.320 Base-Backbone interact. energy: 2.027 local terms energy: -277.680518 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -954.788821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.788821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.588821 (E_RNA) where: Base-Base interactions energy: -538.169 where: short stacking energy: -204.216 Base-Backbone interact. energy: -0.662 local terms energy: -237.758670 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1369.845427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.845427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.645427 (E_RNA) where: Base-Base interactions energy: -812.763 where: short stacking energy: -358.004 Base-Backbone interact. energy: -0.286 local terms energy: -369.596932 where: bonds (distance) C4'-P energy: -70.677 bonds (distance) P-C4' energy: -64.187 flat angles C4'-P-C4' energy: -77.027 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -105.796 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1309.291554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.291554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.891554 (E_RNA) where: Base-Base interactions energy: -764.840 where: short stacking energy: -325.932 Base-Backbone interact. energy: -0.950 local terms energy: -349.101832 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -97.594 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1276.308835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.308835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.908835 (E_RNA) where: Base-Base interactions energy: -752.431 where: short stacking energy: -315.787 Base-Backbone interact. energy: -1.523 local terms energy: -327.954129 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -72.748 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1278.784537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.784537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.984537 (E_RNA) where: Base-Base interactions energy: -761.162 where: short stacking energy: -315.787 Base-Backbone interact. energy: -1.468 local terms energy: -325.354468 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1246.368940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.368940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.968940 (E_RNA) where: Base-Base interactions energy: -729.067 where: short stacking energy: -289.324 Base-Backbone interact. energy: -1.946 local terms energy: -320.955935 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -80.307 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1142.082051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.082051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.082051 (E_RNA) where: Base-Base interactions energy: -643.798 where: short stacking energy: -248.428 Base-Backbone interact. energy: -2.843 local terms energy: -306.441486 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1117.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.274681 (E_RNA) where: Base-Base interactions energy: -635.190 where: short stacking energy: -259.311 Base-Backbone interact. energy: 0.439 local terms energy: -295.523411 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1095.436744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.436744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.836744 (E_RNA) where: Base-Base interactions energy: -650.923 where: short stacking energy: -252.427 Base-Backbone interact. energy: 2.476 local terms energy: -263.389596 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -65.482 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1043.464751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.264751 (E_RNA) where: Base-Base interactions energy: -595.213 where: short stacking energy: -238.659 Base-Backbone interact. energy: 1.376 local terms energy: -262.427683 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -949.131608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.131608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.131608 (E_RNA) where: Base-Base interactions energy: -515.060 where: short stacking energy: -195.380 Base-Backbone interact. energy: 3.014 local terms energy: -257.085544 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1395.454125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.454125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.654125 (E_RNA) where: Base-Base interactions energy: -829.661 where: short stacking energy: -341.355 Base-Backbone interact. energy: -1.496 local terms energy: -373.497377 where: bonds (distance) C4'-P energy: -69.186 bonds (distance) P-C4' energy: -75.759 flat angles C4'-P-C4' energy: -75.514 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -98.951 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1338.533172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.533172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.133172 (E_RNA) where: Base-Base interactions energy: -782.472 where: short stacking energy: -332.494 Base-Backbone interact. energy: -1.375 local terms energy: -360.286882 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -70.285 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -91.909 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1292.447256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.447256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.047256 (E_RNA) where: Base-Base interactions energy: -774.119 where: short stacking energy: -301.129 Base-Backbone interact. energy: -2.028 local terms energy: -321.900467 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -82.004 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1290.187977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.187977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.387977 (E_RNA) where: Base-Base interactions energy: -756.503 where: short stacking energy: -318.611 Base-Backbone interact. energy: -1.655 local terms energy: -341.230485 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -92.465 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1188.740237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.740237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.740237 (E_RNA) where: Base-Base interactions energy: -676.050 where: short stacking energy: -289.798 Base-Backbone interact. energy: 1.192 local terms energy: -324.882595 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1125.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.345207 (E_RNA) where: Base-Base interactions energy: -644.817 where: short stacking energy: -252.571 Base-Backbone interact. energy: -0.412 local terms energy: -293.116412 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1069.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.855946 (E_RNA) where: Base-Base interactions energy: -606.214 where: short stacking energy: -233.745 Base-Backbone interact. energy: 2.476 local terms energy: -275.118427 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1087.940499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.940499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.540499 (E_RNA) where: Base-Base interactions energy: -636.865 where: short stacking energy: -242.222 Base-Backbone interact. energy: 0.285 local terms energy: -256.960957 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1023.303204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.303204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.303204 (E_RNA) where: Base-Base interactions energy: -584.561 where: short stacking energy: -229.199 Base-Backbone interact. energy: -1.224 local terms energy: -248.518747 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -918.931755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.931755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.331755 (E_RNA) where: Base-Base interactions energy: -508.375 where: short stacking energy: -212.794 Base-Backbone interact. energy: -1.328 local terms energy: -234.629157 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1381.254246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.254246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.854246 (E_RNA) where: Base-Base interactions energy: -820.517 where: short stacking energy: -340.824 Base-Backbone interact. energy: -0.328 local terms energy: -366.008734 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -99.271 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1361.726794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.726794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.126794 (E_RNA) where: Base-Base interactions energy: -802.406 where: short stacking energy: -342.923 Base-Backbone interact. energy: -2.442 local terms energy: -364.278808 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1262.165515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.165515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.365515 (E_RNA) where: Base-Base interactions energy: -740.833 where: short stacking energy: -329.174 Base-Backbone interact. energy: 0.607 local terms energy: -331.139722 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1284.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.991254 (E_RNA) where: Base-Base interactions energy: -744.971 where: short stacking energy: -315.760 Base-Backbone interact. energy: -0.347 local terms energy: -348.673165 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -93.945 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1210.119704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.119704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.119704 (E_RNA) where: Base-Base interactions energy: -707.700 where: short stacking energy: -284.648 Base-Backbone interact. energy: 4.821 local terms energy: -318.240764 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1122.025859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.025859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.625859 (E_RNA) where: Base-Base interactions energy: -663.529 where: short stacking energy: -278.145 Base-Backbone interact. energy: 0.674 local terms energy: -264.770614 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1097.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.189109 (E_RNA) where: Base-Base interactions energy: -623.063 where: short stacking energy: -242.445 Base-Backbone interact. energy: -2.402 local terms energy: -284.724116 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1035.526184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.526184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.526184 (E_RNA) where: Base-Base interactions energy: -574.400 where: short stacking energy: -239.463 Base-Backbone interact. energy: -2.180 local terms energy: -269.946066 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1047.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.491296 (E_RNA) where: Base-Base interactions energy: -604.900 where: short stacking energy: -231.994 Base-Backbone interact. energy: 0.128 local terms energy: -260.718359 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -964.055375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.055375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.855375 (E_RNA) where: Base-Base interactions energy: -550.986 where: short stacking energy: -239.620 Base-Backbone interact. energy: 0.191 local terms energy: -235.060275 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1372.916493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.916493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.116493 (E_RNA) where: Base-Base interactions energy: -811.680 where: short stacking energy: -335.933 Base-Backbone interact. energy: -1.796 local terms energy: -368.640855 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -99.717 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1351.957343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.957343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.357343 (E_RNA) where: Base-Base interactions energy: -803.183 where: short stacking energy: -335.207 Base-Backbone interact. energy: 0.947 local terms energy: -357.121897 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -71.101 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -104.133 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1240.240472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.240472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.240472 (E_RNA) where: Base-Base interactions energy: -715.500 where: short stacking energy: -314.251 Base-Backbone interact. energy: 1.907 local terms energy: -337.646782 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1257.303448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.303448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.903448 (E_RNA) where: Base-Base interactions energy: -742.799 where: short stacking energy: -298.618 Base-Backbone interact. energy: 1.232 local terms energy: -321.335941 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -89.666 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1266.420336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.420336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.420336 (E_RNA) where: Base-Base interactions energy: -740.838 where: short stacking energy: -307.609 Base-Backbone interact. energy: -1.459 local terms energy: -335.123360 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -78.711 flat angles P-C4'-P energy: -56.697 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1097.540201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.540201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.540201 (E_RNA) where: Base-Base interactions energy: -615.425 where: short stacking energy: -263.488 Base-Backbone interact. energy: -0.370 local terms energy: -292.745614 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -66.865 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1091.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.389304 (E_RNA) where: Base-Base interactions energy: -629.198 where: short stacking energy: -240.565 Base-Backbone interact. energy: -0.376 local terms energy: -272.815163 where: bonds (distance) C4'-P energy: -61.585 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1087.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.636403 (E_RNA) where: Base-Base interactions energy: -610.111 where: short stacking energy: -242.518 Base-Backbone interact. energy: -1.332 local terms energy: -281.192925 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1000.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.068018 (E_RNA) where: Base-Base interactions energy: -570.329 where: short stacking energy: -222.245 Base-Backbone interact. energy: 0.385 local terms energy: -247.124290 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -994.855214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.855214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.455214 (E_RNA) where: Base-Base interactions energy: -577.362 where: short stacking energy: -224.957 Base-Backbone interact. energy: 1.943 local terms energy: -243.036506 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -72.373 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1339.763613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.763613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.563613 (E_RNA) where: Base-Base interactions energy: -797.849 where: short stacking energy: -321.509 Base-Backbone interact. energy: -1.217 local terms energy: -353.497446 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -86.930 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1348.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.893526 (E_RNA) where: Base-Base interactions energy: -790.459 where: short stacking energy: -337.997 Base-Backbone interact. energy: -1.032 local terms energy: -364.402748 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -81.043 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -101.802 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1287.438469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.438469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.038469 (E_RNA) where: Base-Base interactions energy: -746.764 where: short stacking energy: -319.230 Base-Backbone interact. energy: -1.166 local terms energy: -345.108597 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1213.287620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.287620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.487620 (E_RNA) where: Base-Base interactions energy: -696.760 where: short stacking energy: -281.226 Base-Backbone interact. energy: -1.488 local terms energy: -324.240219 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -76.271 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1240.091088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.091088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.891088 (E_RNA) where: Base-Base interactions energy: -723.819 where: short stacking energy: -301.058 Base-Backbone interact. energy: -2.743 local terms energy: -326.328609 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -85.163 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1110.757941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.757941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.157941 (E_RNA) where: Base-Base interactions energy: -618.984 where: short stacking energy: -252.214 Base-Backbone interact. energy: 4.177 local terms energy: -303.350674 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -70.268 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1082.182483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.582483 (E_RNA) where: Base-Base interactions energy: -605.134 where: short stacking energy: -246.699 Base-Backbone interact. energy: -0.220 local terms energy: -284.228625 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1094.960274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.960274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.360274 (E_RNA) where: Base-Base interactions energy: -632.095 where: short stacking energy: -256.319 Base-Backbone interact. energy: -2.563 local terms energy: -267.702746 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1003.391895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.391895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.191895 (E_RNA) where: Base-Base interactions energy: -552.632 where: short stacking energy: -226.957 Base-Backbone interact. energy: -1.027 local terms energy: -271.532411 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -975.430649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.430649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.630649 (E_RNA) where: Base-Base interactions energy: -555.522 where: short stacking energy: -203.691 Base-Backbone interact. energy: -0.832 local terms energy: -237.276868 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1366.721053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.721053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.321053 (E_RNA) where: Base-Base interactions energy: -824.560 where: short stacking energy: -344.460 Base-Backbone interact. energy: -1.189 local terms energy: -346.572026 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1356.348186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.348186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.948186 (E_RNA) where: Base-Base interactions energy: -806.056 where: short stacking energy: -334.817 Base-Backbone interact. energy: -1.048 local terms energy: -354.843988 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -95.063 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1275.677469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.677469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.877469 (E_RNA) where: Base-Base interactions energy: -721.226 where: short stacking energy: -295.667 Base-Backbone interact. energy: -1.850 local terms energy: -361.801426 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -89.676 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1225.550218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.550218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.950218 (E_RNA) where: Base-Base interactions energy: -714.202 where: short stacking energy: -293.907 Base-Backbone interact. energy: -0.610 local terms energy: -318.138446 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -59.771 tors. eta vs tors. theta energy: -80.954 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1176.049282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.049282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.449282 (E_RNA) where: Base-Base interactions energy: -683.540 where: short stacking energy: -289.521 Base-Backbone interact. energy: -1.128 local terms energy: -298.781291 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -83.588 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1132.571865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.571865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.971865 (E_RNA) where: Base-Base interactions energy: -656.930 where: short stacking energy: -264.443 Base-Backbone interact. energy: -0.822 local terms energy: -282.220075 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1056.029157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.029157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.029157 (E_RNA) where: Base-Base interactions energy: -602.888 where: short stacking energy: -242.393 Base-Backbone interact. energy: -3.297 local terms energy: -260.844575 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1079.373534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.373534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.373534 (E_RNA) where: Base-Base interactions energy: -616.742 where: short stacking energy: -252.002 Base-Backbone interact. energy: -1.797 local terms energy: -271.833966 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -982.920526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.520526 (E_RNA) where: Base-Base interactions energy: -545.000 where: short stacking energy: -209.484 Base-Backbone interact. energy: 0.441 local terms energy: -261.961793 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -995.915708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.915708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.115708 (E_RNA) where: Base-Base interactions energy: -573.986 where: short stacking energy: -246.708 Base-Backbone interact. energy: -0.248 local terms energy: -239.881473 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1359.772478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.772478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.572478 (E_RNA) where: Base-Base interactions energy: -795.242 where: short stacking energy: -344.063 Base-Backbone interact. energy: -0.865 local terms energy: -376.465160 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -74.469 flat angles C4'-P-C4' energy: -78.447 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -97.571 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1354.657686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.657686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.057686 (E_RNA) where: Base-Base interactions energy: -820.167 where: short stacking energy: -337.531 Base-Backbone interact. energy: -0.392 local terms energy: -341.498557 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -99.102 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1282.391931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.391931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.991931 (E_RNA) where: Base-Base interactions energy: -738.201 where: short stacking energy: -300.870 Base-Backbone interact. energy: -2.445 local terms energy: -347.345455 where: bonds (distance) C4'-P energy: -61.181 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1276.142409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.142409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.542409 (E_RNA) where: Base-Base interactions energy: -753.383 where: short stacking energy: -324.349 Base-Backbone interact. energy: 0.032 local terms energy: -330.190767 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -95.093 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1205.409515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.409515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.809515 (E_RNA) where: Base-Base interactions energy: -686.376 where: short stacking energy: -281.108 Base-Backbone interact. energy: -2.108 local terms energy: -324.325242 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -78.728 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1169.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.980178 (E_RNA) where: Base-Base interactions energy: -684.296 where: short stacking energy: -288.980 Base-Backbone interact. energy: -1.143 local terms energy: -291.540860 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1106.709852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.709852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.109852 (E_RNA) where: Base-Base interactions energy: -638.183 where: short stacking energy: -241.258 Base-Backbone interact. energy: -0.529 local terms energy: -275.398596 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1082.863584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.863584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.463584 (E_RNA) where: Base-Base interactions energy: -589.571 where: short stacking energy: -245.346 Base-Backbone interact. energy: 3.448 local terms energy: -302.340215 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1020.981578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.781578 (E_RNA) where: Base-Base interactions energy: -586.410 where: short stacking energy: -247.000 Base-Backbone interact. energy: -0.563 local terms energy: -246.808315 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -957.607095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.607095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.607095 (E_RNA) where: Base-Base interactions energy: -519.193 where: short stacking energy: -206.628 Base-Backbone interact. energy: 0.159 local terms energy: -258.573794 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1348.860890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.860890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.460890 (E_RNA) where: Base-Base interactions energy: -807.039 where: short stacking energy: -330.847 Base-Backbone interact. energy: 0.003 local terms energy: -347.425455 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1317.847590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.847590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.447590 (E_RNA) where: Base-Base interactions energy: -799.209 where: short stacking energy: -336.250 Base-Backbone interact. energy: -1.222 local terms energy: -323.016263 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -80.431 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -85.064 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1334.420377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.420377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.420377 (E_RNA) where: Base-Base interactions energy: -798.094 where: short stacking energy: -330.887 Base-Backbone interact. energy: -2.292 local terms energy: -345.035066 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -102.910 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1273.852935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.852935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.252935 (E_RNA) where: Base-Base interactions energy: -736.555 where: short stacking energy: -310.667 Base-Backbone interact. energy: 0.119 local terms energy: -344.816929 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -97.409 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1181.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.835639 (E_RNA) where: Base-Base interactions energy: -698.778 where: short stacking energy: -300.548 Base-Backbone interact. energy: -0.911 local terms energy: -287.146640 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1131.540520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.540520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.740520 (E_RNA) where: Base-Base interactions energy: -647.058 where: short stacking energy: -248.247 Base-Backbone interact. energy: -1.457 local terms energy: -292.226362 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1096.339112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.339112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.739112 (E_RNA) where: Base-Base interactions energy: -636.025 where: short stacking energy: -261.070 Base-Backbone interact. energy: -0.794 local terms energy: -275.920564 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1075.224271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.224271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.824271 (E_RNA) where: Base-Base interactions energy: -619.576 where: short stacking energy: -243.168 Base-Backbone interact. energy: 0.596 local terms energy: -270.843699 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1029.133167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.133167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.133167 (E_RNA) where: Base-Base interactions energy: -578.750 where: short stacking energy: -249.875 Base-Backbone interact. energy: 3.762 local terms energy: -265.145281 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -946.835340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.835340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.635340 (E_RNA) where: Base-Base interactions energy: -530.448 where: short stacking energy: -223.477 Base-Backbone interact. energy: 0.110 local terms energy: -238.297165 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1354.357715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.357715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.957715 (E_RNA) where: Base-Base interactions energy: -813.270 where: short stacking energy: -355.838 Base-Backbone interact. energy: -1.266 local terms energy: -345.421081 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1345.984227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.984227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.384227 (E_RNA) where: Base-Base interactions energy: -794.640 where: short stacking energy: -328.914 Base-Backbone interact. energy: -1.785 local terms energy: -356.958906 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1301.393495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.393495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.993495 (E_RNA) where: Base-Base interactions energy: -785.189 where: short stacking energy: -338.281 Base-Backbone interact. energy: -2.191 local terms energy: -319.613784 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -94.738 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1309.657537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.657537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.857537 (E_RNA) where: Base-Base interactions energy: -760.814 where: short stacking energy: -314.117 Base-Backbone interact. energy: -2.014 local terms energy: -356.029271 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -53.275 tors. eta vs tors. theta energy: -102.296 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1185.633333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.633333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.033333 (E_RNA) where: Base-Base interactions energy: -682.486 where: short stacking energy: -278.834 Base-Backbone interact. energy: 0.123 local terms energy: -310.670729 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -79.544 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1139.318493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.718493 (E_RNA) where: Base-Base interactions energy: -672.053 where: short stacking energy: -271.965 Base-Backbone interact. energy: -1.330 local terms energy: -273.335337 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1105.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.777498 (E_RNA) where: Base-Base interactions energy: -648.939 where: short stacking energy: -253.282 Base-Backbone interact. energy: 0.475 local terms energy: -264.314254 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1090.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.373950 (E_RNA) where: Base-Base interactions energy: -639.183 where: short stacking energy: -252.068 Base-Backbone interact. energy: -3.348 local terms energy: -256.842763 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1031.887745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.887745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.887745 (E_RNA) where: Base-Base interactions energy: -573.859 where: short stacking energy: -227.196 Base-Backbone interact. energy: -2.977 local terms energy: -266.052171 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -971.431253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.431253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.631253 (E_RNA) where: Base-Base interactions energy: -551.277 where: short stacking energy: -238.503 Base-Backbone interact. energy: -0.826 local terms energy: -246.528410 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1354.686315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.686315 (E_RNA) where: Base-Base interactions energy: -800.810 where: short stacking energy: -340.672 Base-Backbone interact. energy: -1.261 local terms energy: -363.614761 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -76.875 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -97.690 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1321.414581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.414581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.614581 (E_RNA) where: Base-Base interactions energy: -791.051 where: short stacking energy: -324.124 Base-Backbone interact. energy: -0.676 local terms energy: -338.888204 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -89.334 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1284.852751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.852751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.052751 (E_RNA) where: Base-Base interactions energy: -767.598 where: short stacking energy: -318.206 Base-Backbone interact. energy: 1.702 local terms energy: -328.156639 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1282.153241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.153241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.153241 (E_RNA) where: Base-Base interactions energy: -773.207 where: short stacking energy: -327.964 Base-Backbone interact. energy: -1.044 local terms energy: -318.902407 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1217.810927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.810927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.210927 (E_RNA) where: Base-Base interactions energy: -702.128 where: short stacking energy: -291.011 Base-Backbone interact. energy: -1.532 local terms energy: -321.551363 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1137.245431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.245431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.845431 (E_RNA) where: Base-Base interactions energy: -644.805 where: short stacking energy: -260.890 Base-Backbone interact. energy: 0.846 local terms energy: -298.887281 where: bonds (distance) C4'-P energy: -66.921 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1081.883890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.883890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.883890 (E_RNA) where: Base-Base interactions energy: -619.638 where: short stacking energy: -257.577 Base-Backbone interact. energy: 1.071 local terms energy: -274.317436 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1092.696157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.696157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.896157 (E_RNA) where: Base-Base interactions energy: -651.161 where: short stacking energy: -261.793 Base-Backbone interact. energy: 4.880 local terms energy: -255.615129 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1045.084757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.084757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.284757 (E_RNA) where: Base-Base interactions energy: -587.649 where: short stacking energy: -248.919 Base-Backbone interact. energy: -1.232 local terms energy: -265.403797 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -940.479196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.479196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.079196 (E_RNA) where: Base-Base interactions energy: -521.967 where: short stacking energy: -177.289 Base-Backbone interact. energy: 0.030 local terms energy: -224.142131 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1340.527079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.527079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.927079 (E_RNA) where: Base-Base interactions energy: -775.480 where: short stacking energy: -329.631 Base-Backbone interact. energy: -0.906 local terms energy: -371.540390 where: bonds (distance) C4'-P energy: -73.743 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -57.805 tors. eta vs tors. theta energy: -95.471 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1342.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.706149 (E_RNA) where: Base-Base interactions energy: -803.462 where: short stacking energy: -339.869 Base-Backbone interact. energy: -1.172 local terms energy: -349.071886 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1325.879458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.879458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.679458 (E_RNA) where: Base-Base interactions energy: -797.014 where: short stacking energy: -337.664 Base-Backbone interact. energy: -1.546 local terms energy: -340.119798 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -98.331 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1281.646269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.646269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.246269 (E_RNA) where: Base-Base interactions energy: -760.110 where: short stacking energy: -320.094 Base-Backbone interact. energy: -0.880 local terms energy: -326.256125 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -99.340 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1196.176656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.176656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.376656 (E_RNA) where: Base-Base interactions energy: -688.223 where: short stacking energy: -294.521 Base-Backbone interact. energy: 0.391 local terms energy: -317.544844 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -71.408 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1150.635480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.635480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.035480 (E_RNA) where: Base-Base interactions energy: -669.478 where: short stacking energy: -270.839 Base-Backbone interact. energy: -1.051 local terms energy: -287.505892 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1120.217857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.217857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.617857 (E_RNA) where: Base-Base interactions energy: -643.364 where: short stacking energy: -244.990 Base-Backbone interact. energy: -2.348 local terms energy: -290.905768 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1088.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.735830 (E_RNA) where: Base-Base interactions energy: -621.395 where: short stacking energy: -249.849 Base-Backbone interact. energy: -0.501 local terms energy: -279.839810 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1006.473341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.473341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.873341 (E_RNA) where: Base-Base interactions energy: -558.288 where: short stacking energy: -208.830 Base-Backbone interact. energy: -0.806 local terms energy: -263.779243 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -974.408012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.408012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.808012 (E_RNA) where: Base-Base interactions energy: -536.869 where: short stacking energy: -216.669 Base-Backbone interact. energy: -0.137 local terms energy: -244.801632 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -66.095 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1343.074297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.274297 (E_RNA) where: Base-Base interactions energy: -787.303 where: short stacking energy: -341.406 Base-Backbone interact. energy: -2.371 local terms energy: -362.600330 where: bonds (distance) C4'-P energy: -69.218 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -78.378 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -95.618 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1355.737120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.737120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.537120 (E_RNA) where: Base-Base interactions energy: -800.552 where: short stacking energy: -343.838 Base-Backbone interact. energy: -3.205 local terms energy: -364.780642 where: bonds (distance) C4'-P energy: -72.367 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -97.081 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1327.002616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.002616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.402616 (E_RNA) where: Base-Base interactions energy: -794.415 where: short stacking energy: -366.385 Base-Backbone interact. energy: -0.857 local terms energy: -339.130450 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -100.589 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1292.148978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.148978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.348978 (E_RNA) where: Base-Base interactions energy: -752.386 where: short stacking energy: -308.685 Base-Backbone interact. energy: -0.414 local terms energy: -348.548800 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -96.861 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1207.082089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.082089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.282089 (E_RNA) where: Base-Base interactions energy: -680.712 where: short stacking energy: -287.303 Base-Backbone interact. energy: -4.497 local terms energy: -331.073624 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1195.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.546527 (E_RNA) where: Base-Base interactions energy: -702.025 where: short stacking energy: -291.747 Base-Backbone interact. energy: 2.849 local terms energy: -311.370627 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1152.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.734045 (E_RNA) where: Base-Base interactions energy: -670.114 where: short stacking energy: -279.501 Base-Backbone interact. energy: -0.788 local terms energy: -297.831989 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1081.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.483515 (E_RNA) where: Base-Base interactions energy: -624.818 where: short stacking energy: -234.205 Base-Backbone interact. energy: -0.710 local terms energy: -262.955263 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1034.123206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.123206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.123206 (E_RNA) where: Base-Base interactions energy: -592.859 where: short stacking energy: -236.878 Base-Backbone interact. energy: -2.575 local terms energy: -249.689624 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -999.003288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.003288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.003288 (E_RNA) where: Base-Base interactions energy: -554.518 where: short stacking energy: -217.282 Base-Backbone interact. energy: 2.664 local terms energy: -258.149574 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1343.961540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.961540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.561540 (E_RNA) where: Base-Base interactions energy: -782.686 where: short stacking energy: -340.206 Base-Backbone interact. energy: 0.019 local terms energy: -366.894824 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -99.894 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1322.535363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.535363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.135363 (E_RNA) where: Base-Base interactions energy: -772.366 where: short stacking energy: -335.211 Base-Backbone interact. energy: 1.024 local terms energy: -356.793114 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -104.554 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1305.944747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.544747 (E_RNA) where: Base-Base interactions energy: -774.302 where: short stacking energy: -319.829 Base-Backbone interact. energy: -2.693 local terms energy: -334.549673 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -53.998 tors. eta vs tors. theta energy: -89.632 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1295.220793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.220793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.420793 (E_RNA) where: Base-Base interactions energy: -759.899 where: short stacking energy: -316.282 Base-Backbone interact. energy: -1.113 local terms energy: -343.408448 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -99.145 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1196.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.122264 (E_RNA) where: Base-Base interactions energy: -701.758 where: short stacking energy: -291.460 Base-Backbone interact. energy: -1.499 local terms energy: -302.865810 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -81.749 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1197.922574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.922574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.122574 (E_RNA) where: Base-Base interactions energy: -676.442 where: short stacking energy: -253.832 Base-Backbone interact. energy: -3.698 local terms energy: -326.981838 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -77.949 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1137.115495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.115495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.315495 (E_RNA) where: Base-Base interactions energy: -669.727 where: short stacking energy: -271.112 Base-Backbone interact. energy: 0.348 local terms energy: -276.936596 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1033.418752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.418752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.418752 (E_RNA) where: Base-Base interactions energy: -562.146 where: short stacking energy: -208.966 Base-Backbone interact. energy: -0.527 local terms energy: -281.746179 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -70.191 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1046.102906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.302906 (E_RNA) where: Base-Base interactions energy: -583.654 where: short stacking energy: -232.955 Base-Backbone interact. energy: -0.897 local terms energy: -270.752052 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -983.325546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.325546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.925546 (E_RNA) where: Base-Base interactions energy: -545.965 where: short stacking energy: -214.315 Base-Backbone interact. energy: 0.103 local terms energy: -252.063562 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1350.508058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.508058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.108058 (E_RNA) where: Base-Base interactions energy: -802.120 where: short stacking energy: -345.563 Base-Backbone interact. energy: -0.527 local terms energy: -353.460497 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -74.532 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -94.461 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1335.151817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.151817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.551817 (E_RNA) where: Base-Base interactions energy: -784.597 where: short stacking energy: -334.767 Base-Backbone interact. energy: -1.802 local terms energy: -356.152697 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -73.748 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1312.279719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.279719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.879719 (E_RNA) where: Base-Base interactions energy: -768.687 where: short stacking energy: -326.893 Base-Backbone interact. energy: -1.382 local terms energy: -347.810367 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -104.185 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1291.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.960480 (E_RNA) where: Base-Base interactions energy: -746.278 where: short stacking energy: -323.118 Base-Backbone interact. energy: -1.346 local terms energy: -356.337120 where: bonds (distance) C4'-P energy: -74.336 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1212.137559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.137559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.537559 (E_RNA) where: Base-Base interactions energy: -706.411 where: short stacking energy: -286.873 Base-Backbone interact. energy: -0.439 local terms energy: -312.687192 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -76.677 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1155.668453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.668453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.868453 (E_RNA) where: Base-Base interactions energy: -670.259 where: short stacking energy: -274.144 Base-Backbone interact. energy: 6.543 local terms energy: -301.152443 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1155.027237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.027237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.027237 (E_RNA) where: Base-Base interactions energy: -683.577 where: short stacking energy: -265.326 Base-Backbone interact. energy: -1.776 local terms energy: -280.674277 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1070.503476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.503476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.503476 (E_RNA) where: Base-Base interactions energy: -605.921 where: short stacking energy: -234.822 Base-Backbone interact. energy: -0.475 local terms energy: -275.107387 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1035.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.577161 (E_RNA) where: Base-Base interactions energy: -565.670 where: short stacking energy: -221.247 Base-Backbone interact. energy: -0.795 local terms energy: -276.112384 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -991.416288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.416288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.016288 (E_RNA) where: Base-Base interactions energy: -551.677 where: short stacking energy: -216.769 Base-Backbone interact. energy: 2.815 local terms energy: -257.154060 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1365.332833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.332833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.732833 (E_RNA) where: Base-Base interactions energy: -799.726 where: short stacking energy: -348.821 Base-Backbone interact. energy: -1.895 local terms energy: -371.112232 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -82.383 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -99.378 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1321.097432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.097432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.497432 (E_RNA) where: Base-Base interactions energy: -780.585 where: short stacking energy: -317.766 Base-Backbone interact. energy: -1.434 local terms energy: -346.478198 where: bonds (distance) C4'-P energy: -67.022 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1330.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.052144 (E_RNA) where: Base-Base interactions energy: -793.256 where: short stacking energy: -338.565 Base-Backbone interact. energy: -0.905 local terms energy: -345.891693 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1287.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.817112 (E_RNA) where: Base-Base interactions energy: -769.202 where: short stacking energy: -323.265 Base-Backbone interact. energy: 2.727 local terms energy: -328.342304 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1207.873421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.873421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.473421 (E_RNA) where: Base-Base interactions energy: -694.443 where: short stacking energy: -272.851 Base-Backbone interact. energy: -2.310 local terms energy: -316.720798 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -68.480 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -83.436 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1186.924872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.924872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.124872 (E_RNA) where: Base-Base interactions energy: -696.289 where: short stacking energy: -288.931 Base-Backbone interact. energy: -0.880 local terms energy: -298.956554 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1142.339422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.339422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.539422 (E_RNA) where: Base-Base interactions energy: -655.741 where: short stacking energy: -263.879 Base-Backbone interact. energy: -2.365 local terms energy: -293.433443 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1061.083714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.083714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.483714 (E_RNA) where: Base-Base interactions energy: -602.173 where: short stacking energy: -228.938 Base-Backbone interact. energy: -0.628 local terms energy: -265.682521 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1005.247928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.247928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.047928 (E_RNA) where: Base-Base interactions energy: -572.797 where: short stacking energy: -222.577 Base-Backbone interact. energy: -1.777 local terms energy: -243.474058 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -992.515508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.515508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.515508 (E_RNA) where: Base-Base interactions energy: -542.788 where: short stacking energy: -211.139 Base-Backbone interact. energy: -1.148 local terms energy: -259.580011 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1366.514836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.514836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.114836 (E_RNA) where: Base-Base interactions energy: -799.361 where: short stacking energy: -342.939 Base-Backbone interact. energy: -0.346 local terms energy: -372.408350 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -79.400 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -102.930 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1349.175693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.175693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.775693 (E_RNA) where: Base-Base interactions energy: -798.675 where: short stacking energy: -345.008 Base-Backbone interact. energy: -0.775 local terms energy: -355.325514 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -99.396 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1312.521836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.521836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.121836 (E_RNA) where: Base-Base interactions energy: -784.380 where: short stacking energy: -315.420 Base-Backbone interact. energy: 2.220 local terms energy: -335.962339 where: bonds (distance) C4'-P energy: -67.111 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1273.016872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.016872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.216872 (E_RNA) where: Base-Base interactions energy: -757.475 where: short stacking energy: -335.920 Base-Backbone interact. energy: -0.432 local terms energy: -324.310242 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -96.481 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1213.199761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.199761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.199761 (E_RNA) where: Base-Base interactions energy: -710.108 where: short stacking energy: -278.844 Base-Backbone interact. energy: -0.611 local terms energy: -313.481221 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -70.404 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -74.343 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1150.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.195714 (E_RNA) where: Base-Base interactions energy: -675.352 where: short stacking energy: -282.019 Base-Backbone interact. energy: -1.428 local terms energy: -281.416184 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1178.917621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.917621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.117621 (E_RNA) where: Base-Base interactions energy: -687.143 where: short stacking energy: -280.815 Base-Backbone interact. energy: 7.272 local terms energy: -308.247449 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -74.218 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1037.253985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.253985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.253985 (E_RNA) where: Base-Base interactions energy: -579.372 where: short stacking energy: -228.036 Base-Backbone interact. energy: -1.105 local terms energy: -267.777848 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1045.440631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.440631 (E_RNA) where: Base-Base interactions energy: -583.524 where: short stacking energy: -239.074 Base-Backbone interact. energy: 2.050 local terms energy: -274.966844 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1015.918507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.918507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.918507 (E_RNA) where: Base-Base interactions energy: -553.755 where: short stacking energy: -217.076 Base-Backbone interact. energy: 0.065 local terms energy: -273.228058 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1368.617105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.617105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.217105 (E_RNA) where: Base-Base interactions energy: -821.105 where: short stacking energy: -344.074 Base-Backbone interact. energy: -0.935 local terms energy: -352.177217 where: bonds (distance) C4'-P energy: -71.488 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -80.372 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -97.281 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1330.430952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.430952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.030952 (E_RNA) where: Base-Base interactions energy: -792.069 where: short stacking energy: -321.286 Base-Backbone interact. energy: -1.225 local terms energy: -342.736858 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -70.560 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -99.827 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1291.007206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.007206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.607206 (E_RNA) where: Base-Base interactions energy: -757.606 where: short stacking energy: -295.766 Base-Backbone interact. energy: -1.538 local terms energy: -337.462692 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -72.511 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -76.729 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1271.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.530293 (E_RNA) where: Base-Base interactions energy: -736.171 where: short stacking energy: -307.361 Base-Backbone interact. energy: -0.799 local terms energy: -343.560202 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -93.824 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1204.580075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.580075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.980075 (E_RNA) where: Base-Base interactions energy: -690.329 where: short stacking energy: -286.092 Base-Backbone interact. energy: -0.262 local terms energy: -321.389138 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -69.886 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -80.700 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1215.890692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.890692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.290692 (E_RNA) where: Base-Base interactions energy: -688.973 where: short stacking energy: -284.879 Base-Backbone interact. energy: -3.287 local terms energy: -331.030423 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -81.570 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1129.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.418859 (E_RNA) where: Base-Base interactions energy: -664.233 where: short stacking energy: -265.914 Base-Backbone interact. energy: -1.590 local terms energy: -270.595770 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1079.864991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.864991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.664991 (E_RNA) where: Base-Base interactions energy: -622.419 where: short stacking energy: -236.170 Base-Backbone interact. energy: -0.661 local terms energy: -269.585010 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -994.163552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.163552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.963552 (E_RNA) where: Base-Base interactions energy: -573.325 where: short stacking energy: -215.358 Base-Backbone interact. energy: 0.022 local terms energy: -233.660635 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -995.401483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.401483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.201483 (E_RNA) where: Base-Base interactions energy: -560.361 where: short stacking energy: -217.778 Base-Backbone interact. energy: -1.444 local terms energy: -246.396202 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1385.781759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.781759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.381759 (E_RNA) where: Base-Base interactions energy: -818.514 where: short stacking energy: -348.995 Base-Backbone interact. energy: -2.498 local terms energy: -370.369636 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -75.090 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -97.241 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1339.776462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.776462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.976462 (E_RNA) where: Base-Base interactions energy: -777.864 where: short stacking energy: -323.646 Base-Backbone interact. energy: -0.861 local terms energy: -370.251016 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -76.043 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -97.294 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1288.509335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.509335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.709335 (E_RNA) where: Base-Base interactions energy: -768.591 where: short stacking energy: -327.340 Base-Backbone interact. energy: -3.352 local terms energy: -325.766283 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -86.158 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1274.630830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.630830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.230830 (E_RNA) where: Base-Base interactions energy: -740.479 where: short stacking energy: -295.713 Base-Backbone interact. energy: -1.595 local terms energy: -338.157018 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1213.964550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.964550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.964550 (E_RNA) where: Base-Base interactions energy: -723.664 where: short stacking energy: -286.203 Base-Backbone interact. energy: 6.252 local terms energy: -307.552558 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1163.524263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.524263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.724263 (E_RNA) where: Base-Base interactions energy: -669.728 where: short stacking energy: -270.972 Base-Backbone interact. energy: -0.128 local terms energy: -302.867912 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1122.947494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.947494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.347494 (E_RNA) where: Base-Base interactions energy: -646.294 where: short stacking energy: -253.956 Base-Backbone interact. energy: 0.085 local terms energy: -284.139132 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1040.643764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.643764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.443764 (E_RNA) where: Base-Base interactions energy: -594.382 where: short stacking energy: -249.480 Base-Backbone interact. energy: 1.069 local terms energy: -260.130748 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1035.239325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.239325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.239325 (E_RNA) where: Base-Base interactions energy: -600.499 where: short stacking energy: -220.250 Base-Backbone interact. energy: 0.742 local terms energy: -246.482141 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1007.577535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.577535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.777535 (E_RNA) where: Base-Base interactions energy: -574.730 where: short stacking energy: -214.019 Base-Backbone interact. energy: 2.267 local terms energy: -244.314909 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1361.782851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.782851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.382851 (E_RNA) where: Base-Base interactions energy: -804.477 where: short stacking energy: -354.446 Base-Backbone interact. energy: 0.030 local terms energy: -362.935759 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -56.728 tors. eta vs tors. theta energy: -98.069 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1358.156157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.156157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.356157 (E_RNA) where: Base-Base interactions energy: -814.036 where: short stacking energy: -354.531 Base-Backbone interact. energy: -1.240 local terms energy: -352.080085 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -69.148 flat angles P-C4'-P energy: -50.798 tors. eta vs tors. theta energy: -102.350 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1321.553575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.553575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.153575 (E_RNA) where: Base-Base interactions energy: -765.365 where: short stacking energy: -311.448 Base-Backbone interact. energy: -1.352 local terms energy: -360.437231 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -91.302 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1250.335526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.335526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.735526 (E_RNA) where: Base-Base interactions energy: -733.997 where: short stacking energy: -292.541 Base-Backbone interact. energy: -2.296 local terms energy: -321.442004 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -84.643 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1215.132774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.132774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.732774 (E_RNA) where: Base-Base interactions energy: -716.767 where: short stacking energy: -284.874 Base-Backbone interact. energy: -1.698 local terms energy: -302.268423 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1189.325844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.325844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.525844 (E_RNA) where: Base-Base interactions energy: -686.629 where: short stacking energy: -285.974 Base-Backbone interact. energy: 0.863 local terms energy: -312.759357 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1084.918380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.918380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.518380 (E_RNA) where: Base-Base interactions energy: -629.778 where: short stacking energy: -244.267 Base-Backbone interact. energy: 0.366 local terms energy: -270.106495 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1092.024782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.024782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.424782 (E_RNA) where: Base-Base interactions energy: -608.943 where: short stacking energy: -231.163 Base-Backbone interact. energy: -0.911 local terms energy: -289.569873 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1025.410155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.410155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.410155 (E_RNA) where: Base-Base interactions energy: -581.198 where: short stacking energy: -212.768 Base-Backbone interact. energy: -2.498 local terms energy: -252.714711 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -981.878913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.878913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.078913 (E_RNA) where: Base-Base interactions energy: -542.062 where: short stacking energy: -221.038 Base-Backbone interact. energy: -0.551 local terms energy: -248.465985 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1366.447515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.847515 (E_RNA) where: Base-Base interactions energy: -803.185 where: short stacking energy: -349.492 Base-Backbone interact. energy: -0.136 local terms energy: -370.526031 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -98.649 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1369.620123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.620123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.820123 (E_RNA) where: Base-Base interactions energy: -812.649 where: short stacking energy: -342.304 Base-Backbone interact. energy: 0.081 local terms energy: -366.251636 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -72.118 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -101.838 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1319.802726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.802726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.202726 (E_RNA) where: Base-Base interactions energy: -775.286 where: short stacking energy: -328.144 Base-Backbone interact. energy: -0.209 local terms energy: -351.707552 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -92.737 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1222.797109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.797109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.997109 (E_RNA) where: Base-Base interactions energy: -705.572 where: short stacking energy: -299.664 Base-Backbone interact. energy: -0.651 local terms energy: -325.773976 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -80.909 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1186.686612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.686612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.686612 (E_RNA) where: Base-Base interactions energy: -681.833 where: short stacking energy: -281.114 Base-Backbone interact. energy: -1.205 local terms energy: -314.649290 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1192.858133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.858133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.258133 (E_RNA) where: Base-Base interactions energy: -684.688 where: short stacking energy: -277.636 Base-Backbone interact. energy: 0.334 local terms energy: -315.904454 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1104.269598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.269598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.869598 (E_RNA) where: Base-Base interactions energy: -644.447 where: short stacking energy: -242.975 Base-Backbone interact. energy: -1.642 local terms energy: -263.780152 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1065.638111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.638111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.638111 (E_RNA) where: Base-Base interactions energy: -612.349 where: short stacking energy: -234.977 Base-Backbone interact. energy: 4.232 local terms energy: -268.521037 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1004.956244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.956244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.556244 (E_RNA) where: Base-Base interactions energy: -561.491 where: short stacking energy: -213.081 Base-Backbone interact. energy: 3.830 local terms energy: -261.895028 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1002.912759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.912759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.912759 (E_RNA) where: Base-Base interactions energy: -568.107 where: short stacking energy: -214.266 Base-Backbone interact. energy: -0.880 local terms energy: -244.925927 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1389.062152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.062152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.262152 (E_RNA) where: Base-Base interactions energy: -828.992 where: short stacking energy: -351.508 Base-Backbone interact. energy: 1.480 local terms energy: -370.750173 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -74.045 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -102.960 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1333.238653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.238653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.838653 (E_RNA) where: Base-Base interactions energy: -778.588 where: short stacking energy: -337.909 Base-Backbone interact. energy: -0.334 local terms energy: -359.917060 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -100.289 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1312.733343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.733343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.333343 (E_RNA) where: Base-Base interactions energy: -775.686 where: short stacking energy: -310.771 Base-Backbone interact. energy: -2.180 local terms energy: -340.467465 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1226.206941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.206941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.606941 (E_RNA) where: Base-Base interactions energy: -711.133 where: short stacking energy: -298.105 Base-Backbone interact. energy: -2.796 local terms energy: -319.677567 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -85.404 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1188.740532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.740532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.940532 (E_RNA) where: Base-Base interactions energy: -675.788 where: short stacking energy: -289.367 Base-Backbone interact. energy: -1.152 local terms energy: -321.000635 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -74.305 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1164.326795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.326795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.726795 (E_RNA) where: Base-Base interactions energy: -674.439 where: short stacking energy: -272.871 Base-Backbone interact. energy: -0.673 local terms energy: -296.614806 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1129.272908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.272908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.272908 (E_RNA) where: Base-Base interactions energy: -617.894 where: short stacking energy: -258.663 Base-Backbone interact. energy: -1.698 local terms energy: -320.680724 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1062.236457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.236457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.236457 (E_RNA) where: Base-Base interactions energy: -611.617 where: short stacking energy: -242.534 Base-Backbone interact. energy: -2.205 local terms energy: -259.414761 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -995.184335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.184335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.784335 (E_RNA) where: Base-Base interactions energy: -567.299 where: short stacking energy: -234.575 Base-Backbone interact. energy: 1.629 local terms energy: -235.114389 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -989.612481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.612481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.812481 (E_RNA) where: Base-Base interactions energy: -558.598 where: short stacking energy: -220.131 Base-Backbone interact. energy: 0.116 local terms energy: -240.329811 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1386.271886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.271886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.871886 (E_RNA) where: Base-Base interactions energy: -816.512 where: short stacking energy: -345.834 Base-Backbone interact. energy: -1.460 local terms energy: -373.899843 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -70.360 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -102.121 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1329.408798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.408798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.608798 (E_RNA) where: Base-Base interactions energy: -786.451 where: short stacking energy: -355.607 Base-Backbone interact. energy: 0.240 local terms energy: -352.397456 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -104.024 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1328.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.187751 (E_RNA) where: Base-Base interactions energy: -785.785 where: short stacking energy: -328.746 Base-Backbone interact. energy: -3.267 local terms energy: -345.136638 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1234.761762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.761762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.961762 (E_RNA) where: Base-Base interactions energy: -707.141 where: short stacking energy: -296.015 Base-Backbone interact. energy: -2.859 local terms energy: -333.961542 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -72.969 flat angles P-C4'-P energy: -54.172 tors. eta vs tors. theta energy: -84.097 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1199.378561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.378561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.978561 (E_RNA) where: Base-Base interactions energy: -706.042 where: short stacking energy: -282.141 Base-Backbone interact. energy: -1.923 local terms energy: -297.013794 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1218.319226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.319226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.719226 (E_RNA) where: Base-Base interactions energy: -719.616 where: short stacking energy: -282.147 Base-Backbone interact. energy: -2.261 local terms energy: -303.842800 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1099.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.358726 (E_RNA) where: Base-Base interactions energy: -614.740 where: short stacking energy: -256.838 Base-Backbone interact. energy: -0.978 local terms energy: -292.640795 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1072.117731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.117731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.517731 (E_RNA) where: Base-Base interactions energy: -625.399 where: short stacking energy: -243.680 Base-Backbone interact. energy: 5.324 local terms energy: -259.442407 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1017.184056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.184056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.784056 (E_RNA) where: Base-Base interactions energy: -578.302 where: short stacking energy: -214.429 Base-Backbone interact. energy: -1.525 local terms energy: -251.957159 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1000.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.578493 (E_RNA) where: Base-Base interactions energy: -566.963 where: short stacking energy: -222.770 Base-Backbone interact. energy: 1.280 local terms energy: -245.895623 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1388.787063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.787063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.787063 (E_RNA) where: Base-Base interactions energy: -816.025 where: short stacking energy: -348.071 Base-Backbone interact. energy: -1.439 local terms energy: -382.322592 where: bonds (distance) C4'-P energy: -72.683 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -74.578 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: -100.344 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1337.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.712177 (E_RNA) where: Base-Base interactions energy: -790.408 where: short stacking energy: -347.325 Base-Backbone interact. energy: 0.495 local terms energy: -352.799968 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1280.487497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.487497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.887497 (E_RNA) where: Base-Base interactions energy: -731.788 where: short stacking energy: -306.790 Base-Backbone interact. energy: -1.344 local terms energy: -354.755326 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -58.362 tors. eta vs tors. theta energy: -94.192 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1212.185313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.185313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.385313 (E_RNA) where: Base-Base interactions energy: -705.501 where: short stacking energy: -275.858 Base-Backbone interact. energy: -1.429 local terms energy: -314.455775 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -67.371 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1196.484874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.484874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.484874 (E_RNA) where: Base-Base interactions energy: -702.494 where: short stacking energy: -273.009 Base-Backbone interact. energy: -3.105 local terms energy: -301.885827 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1185.123366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.123366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.923366 (E_RNA) where: Base-Base interactions energy: -704.753 where: short stacking energy: -291.392 Base-Backbone interact. energy: 5.029 local terms energy: -298.199148 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1124.587356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.587356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.587356 (E_RNA) where: Base-Base interactions energy: -633.696 where: short stacking energy: -263.675 Base-Backbone interact. energy: -1.395 local terms energy: -300.496037 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -77.765 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1075.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.676912 (E_RNA) where: Base-Base interactions energy: -631.771 where: short stacking energy: -239.777 Base-Backbone interact. energy: -0.930 local terms energy: -249.975004 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1073.233568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.233568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.833568 (E_RNA) where: Base-Base interactions energy: -602.286 where: short stacking energy: -246.748 Base-Backbone interact. energy: -0.559 local terms energy: -275.988701 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1010.205371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.205371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.005371 (E_RNA) where: Base-Base interactions energy: -548.002 where: short stacking energy: -226.866 Base-Backbone interact. energy: -3.596 local terms energy: -271.407942 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1387.828971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.828971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.828971 (E_RNA) where: Base-Base interactions energy: -840.660 where: short stacking energy: -333.998 Base-Backbone interact. energy: -2.029 local terms energy: -356.140000 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -55.604 tors. eta vs tors. theta energy: -98.303 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1335.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.043530 (E_RNA) where: Base-Base interactions energy: -780.066 where: short stacking energy: -340.177 Base-Backbone interact. energy: -1.405 local terms energy: -361.571798 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -74.048 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -102.284 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1283.274506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.274506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.674506 (E_RNA) where: Base-Base interactions energy: -726.759 where: short stacking energy: -297.652 Base-Backbone interact. energy: -2.529 local terms energy: -361.386421 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1240.120907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.120907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.320907 (E_RNA) where: Base-Base interactions energy: -719.772 where: short stacking energy: -309.435 Base-Backbone interact. energy: -1.187 local terms energy: -328.361822 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1203.043083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.043083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.443083 (E_RNA) where: Base-Base interactions energy: -689.015 where: short stacking energy: -280.901 Base-Backbone interact. energy: 1.758 local terms energy: -323.185282 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1124.572177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.572177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.572177 (E_RNA) where: Base-Base interactions energy: -645.695 where: short stacking energy: -264.814 Base-Backbone interact. energy: -1.575 local terms energy: -288.302048 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1101.387765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.387765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.587765 (E_RNA) where: Base-Base interactions energy: -644.896 where: short stacking energy: -264.078 Base-Backbone interact. energy: 0.120 local terms energy: -265.811506 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1079.239786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.239786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.639786 (E_RNA) where: Base-Base interactions energy: -612.534 where: short stacking energy: -251.433 Base-Backbone interact. energy: -2.268 local terms energy: -271.837278 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1036.681548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.681548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.681548 (E_RNA) where: Base-Base interactions energy: -591.590 where: short stacking energy: -226.367 Base-Backbone interact. energy: -1.264 local terms energy: -254.827888 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -976.309856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.309856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.509856 (E_RNA) where: Base-Base interactions energy: -554.405 where: short stacking energy: -214.953 Base-Backbone interact. energy: -0.995 local terms energy: -239.109941 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1376.548726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.548726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.948726 (E_RNA) where: Base-Base interactions energy: -823.002 where: short stacking energy: -333.766 Base-Backbone interact. energy: -1.540 local terms energy: -359.406189 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -93.837 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1371.552098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.552098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.152098 (E_RNA) where: Base-Base interactions energy: -812.967 where: short stacking energy: -353.728 Base-Backbone interact. energy: -1.267 local terms energy: -362.917953 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -107.972 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1271.367000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.367000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.567000 (E_RNA) where: Base-Base interactions energy: -736.349 where: short stacking energy: -294.938 Base-Backbone interact. energy: -0.581 local terms energy: -343.636526 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1254.829429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.829429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.029429 (E_RNA) where: Base-Base interactions energy: -737.754 where: short stacking energy: -292.106 Base-Backbone interact. energy: 0.271 local terms energy: -326.546438 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1204.188020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.188020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.588020 (E_RNA) where: Base-Base interactions energy: -696.364 where: short stacking energy: -280.258 Base-Backbone interact. energy: 0.672 local terms energy: -315.896389 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -69.148 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1151.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.620324 (E_RNA) where: Base-Base interactions energy: -671.548 where: short stacking energy: -280.217 Base-Backbone interact. energy: 1.544 local terms energy: -295.616877 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1107.718978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.718978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.918978 (E_RNA) where: Base-Base interactions energy: -646.310 where: short stacking energy: -253.092 Base-Backbone interact. energy: -2.373 local terms energy: -268.235657 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1110.240247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.240247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.640247 (E_RNA) where: Base-Base interactions energy: -622.888 where: short stacking energy: -251.831 Base-Backbone interact. energy: -0.957 local terms energy: -293.794376 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1000.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.560414 (E_RNA) where: Base-Base interactions energy: -540.415 where: short stacking energy: -211.512 Base-Backbone interact. energy: 0.777 local terms energy: -275.922784 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -994.344648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.344648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.144648 (E_RNA) where: Base-Base interactions energy: -575.457 where: short stacking energy: -210.909 Base-Backbone interact. energy: -1.128 local terms energy: -230.560492 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1370.997139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.997139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.397139 (E_RNA) where: Base-Base interactions energy: -823.432 where: short stacking energy: -357.734 Base-Backbone interact. energy: 1.241 local terms energy: -356.205906 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -105.290 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1360.772290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.772290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.972290 (E_RNA) where: Base-Base interactions energy: -795.984 where: short stacking energy: -349.816 Base-Backbone interact. energy: -1.333 local terms energy: -372.655559 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -105.278 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1312.954200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.954200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.554200 (E_RNA) where: Base-Base interactions energy: -778.258 where: short stacking energy: -327.996 Base-Backbone interact. energy: -1.700 local terms energy: -338.595953 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -95.650 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1296.402847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.402847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.002847 (E_RNA) where: Base-Base interactions energy: -763.350 where: short stacking energy: -311.210 Base-Backbone interact. energy: 0.006 local terms energy: -338.658533 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -90.988 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1203.449978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.449978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.849978 (E_RNA) where: Base-Base interactions energy: -689.923 where: short stacking energy: -293.777 Base-Backbone interact. energy: -1.146 local terms energy: -319.780980 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1149.617342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.617342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.217342 (E_RNA) where: Base-Base interactions energy: -659.540 where: short stacking energy: -289.663 Base-Backbone interact. energy: -0.509 local terms energy: -304.167583 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -75.102 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1151.886749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.886749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.686749 (E_RNA) where: Base-Base interactions energy: -690.273 where: short stacking energy: -260.388 Base-Backbone interact. energy: -1.335 local terms energy: -273.078926 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -73.160 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1118.270191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.270191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.670191 (E_RNA) where: Base-Base interactions energy: -635.773 where: short stacking energy: -266.956 Base-Backbone interact. energy: -3.882 local terms energy: -286.014910 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1020.386212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.386212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.386212 (E_RNA) where: Base-Base interactions energy: -568.572 where: short stacking energy: -236.092 Base-Backbone interact. energy: -1.800 local terms energy: -261.014323 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -986.517035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.517035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.917035 (E_RNA) where: Base-Base interactions energy: -565.176 where: short stacking energy: -205.432 Base-Backbone interact. energy: -0.677 local terms energy: -228.063792 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1356.630913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.630913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.230913 (E_RNA) where: Base-Base interactions energy: -802.344 where: short stacking energy: -328.780 Base-Backbone interact. energy: -0.890 local terms energy: -358.996741 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -74.499 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -96.133 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1344.914125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.914125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.114125 (E_RNA) where: Base-Base interactions energy: -792.919 where: short stacking energy: -338.863 Base-Backbone interact. energy: -2.083 local terms energy: -359.111728 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -77.951 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -95.358 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1310.235192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.235192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.835192 (E_RNA) where: Base-Base interactions energy: -768.900 where: short stacking energy: -311.999 Base-Backbone interact. energy: -0.056 local terms energy: -346.879458 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -68.396 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1268.293433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.293433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.693433 (E_RNA) where: Base-Base interactions energy: -771.106 where: short stacking energy: -314.884 Base-Backbone interact. energy: 2.255 local terms energy: -306.842508 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1144.993097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.593097 (E_RNA) where: Base-Base interactions energy: -655.054 where: short stacking energy: -259.254 Base-Backbone interact. energy: -0.928 local terms energy: -294.611110 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1170.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.137082 (E_RNA) where: Base-Base interactions energy: -693.438 where: short stacking energy: -273.209 Base-Backbone interact. energy: 3.628 local terms energy: -288.326936 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1196.323980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.323980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.323980 (E_RNA) where: Base-Base interactions energy: -719.796 where: short stacking energy: -286.509 Base-Backbone interact. energy: 2.698 local terms energy: -290.226410 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1072.600964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.600964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.600964 (E_RNA) where: Base-Base interactions energy: -621.398 where: short stacking energy: -244.506 Base-Backbone interact. energy: -1.184 local terms energy: -261.019377 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1027.862280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.862280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862280 (E_RNA) where: Base-Base interactions energy: -604.952 where: short stacking energy: -219.021 Base-Backbone interact. energy: -1.335 local terms energy: -232.574844 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1033.820458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.820458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.220458 (E_RNA) where: Base-Base interactions energy: -573.643 where: short stacking energy: -234.440 Base-Backbone interact. energy: -0.204 local terms energy: -267.373428 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1358.179757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.179757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.779757 (E_RNA) where: Base-Base interactions energy: -804.531 where: short stacking energy: -334.309 Base-Backbone interact. energy: -1.567 local terms energy: -357.682659 where: bonds (distance) C4'-P energy: -76.466 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -98.791 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1348.974827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.974827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.574827 (E_RNA) where: Base-Base interactions energy: -804.892 where: short stacking energy: -329.206 Base-Backbone interact. energy: -0.004 local terms energy: -349.679424 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -93.960 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1280.382617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.382617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.782617 (E_RNA) where: Base-Base interactions energy: -760.580 where: short stacking energy: -318.144 Base-Backbone interact. energy: -0.841 local terms energy: -326.361593 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -95.320 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1250.456001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.456001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.856001 (E_RNA) where: Base-Base interactions energy: -748.281 where: short stacking energy: -295.046 Base-Backbone interact. energy: -0.262 local terms energy: -309.312550 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1161.516168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.516168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.916168 (E_RNA) where: Base-Base interactions energy: -653.810 where: short stacking energy: -276.245 Base-Backbone interact. energy: -0.704 local terms energy: -314.402127 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1198.561072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.961072 (E_RNA) where: Base-Base interactions energy: -687.471 where: short stacking energy: -285.998 Base-Backbone interact. energy: -1.710 local terms energy: -316.780772 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -85.110 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1138.492098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.492098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.692098 (E_RNA) where: Base-Base interactions energy: -658.269 where: short stacking energy: -259.167 Base-Backbone interact. energy: -1.990 local terms energy: -287.432713 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -48.829 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1045.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.293195 (E_RNA) where: Base-Base interactions energy: -605.576 where: short stacking energy: -236.531 Base-Backbone interact. energy: -0.015 local terms energy: -250.702208 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1060.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.783570 (E_RNA) where: Base-Base interactions energy: -601.762 where: short stacking energy: -235.390 Base-Backbone interact. energy: 2.660 local terms energy: -270.682076 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -986.642796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.642796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.042796 (E_RNA) where: Base-Base interactions energy: -558.612 where: short stacking energy: -222.465 Base-Backbone interact. energy: 0.134 local terms energy: -244.565063 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1372.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.328060 (E_RNA) where: Base-Base interactions energy: -828.275 where: short stacking energy: -339.330 Base-Backbone interact. energy: -0.098 local terms energy: -351.955395 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -98.465 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1334.407055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.407055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.007055 (E_RNA) where: Base-Base interactions energy: -783.373 where: short stacking energy: -330.975 Base-Backbone interact. energy: -2.110 local terms energy: -354.523316 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -97.027 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1292.348880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.348880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.948880 (E_RNA) where: Base-Base interactions energy: -759.809 where: short stacking energy: -321.990 Base-Backbone interact. energy: -2.223 local terms energy: -335.916860 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -70.105 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -92.039 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1237.190938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.190938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.590938 (E_RNA) where: Base-Base interactions energy: -733.015 where: short stacking energy: -294.076 Base-Backbone interact. energy: 0.052 local terms energy: -311.627767 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -74.487 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1246.394755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.394755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.794755 (E_RNA) where: Base-Base interactions energy: -733.921 where: short stacking energy: -314.150 Base-Backbone interact. energy: -0.724 local terms energy: -319.150172 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1107.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.977620 (E_RNA) where: Base-Base interactions energy: -649.319 where: short stacking energy: -259.159 Base-Backbone interact. energy: -1.134 local terms energy: -266.524330 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1125.784709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.784709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.984709 (E_RNA) where: Base-Base interactions energy: -632.462 where: short stacking energy: -269.442 Base-Backbone interact. energy: 1.083 local terms energy: -303.605339 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1073.573208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.573208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.173208 (E_RNA) where: Base-Base interactions energy: -589.934 where: short stacking energy: -237.989 Base-Backbone interact. energy: -2.587 local terms energy: -295.652843 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1055.888227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.888227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.288227 (E_RNA) where: Base-Base interactions energy: -594.562 where: short stacking energy: -240.013 Base-Backbone interact. energy: -0.988 local terms energy: -267.738482 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1000.866102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.866102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.666102 (E_RNA) where: Base-Base interactions energy: -547.210 where: short stacking energy: -211.923 Base-Backbone interact. energy: -0.643 local terms energy: -265.813276 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1393.805065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.805065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.205065 (E_RNA) where: Base-Base interactions energy: -828.114 where: short stacking energy: -355.475 Base-Backbone interact. energy: -2.036 local terms energy: -371.054682 where: bonds (distance) C4'-P energy: -65.966 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -104.909 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1365.620970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.620970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.620970 (E_RNA) where: Base-Base interactions energy: -802.866 where: short stacking energy: -338.981 Base-Backbone interact. energy: -1.370 local terms energy: -372.384715 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -74.924 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1280.373892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.373892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.773892 (E_RNA) where: Base-Base interactions energy: -758.233 where: short stacking energy: -312.350 Base-Backbone interact. energy: -1.410 local terms energy: -328.131298 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -72.701 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1253.619636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.819636 (E_RNA) where: Base-Base interactions energy: -734.213 where: short stacking energy: -315.144 Base-Backbone interact. energy: 1.079 local terms energy: -329.685549 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1221.498777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.498777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.698777 (E_RNA) where: Base-Base interactions energy: -712.696 where: short stacking energy: -288.213 Base-Backbone interact. energy: 0.491 local terms energy: -318.493801 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -75.049 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1147.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.464277 (E_RNA) where: Base-Base interactions energy: -646.144 where: short stacking energy: -253.717 Base-Backbone interact. energy: -1.394 local terms energy: -306.925806 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1093.561143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.561143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.961143 (E_RNA) where: Base-Base interactions energy: -601.614 where: short stacking energy: -229.390 Base-Backbone interact. energy: 0.132 local terms energy: -299.479523 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1098.435401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.435401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.035401 (E_RNA) where: Base-Base interactions energy: -629.260 where: short stacking energy: -254.995 Base-Backbone interact. energy: 0.052 local terms energy: -274.827854 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1056.214014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.214014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.414014 (E_RNA) where: Base-Base interactions energy: -599.490 where: short stacking energy: -227.259 Base-Backbone interact. energy: -0.252 local terms energy: -265.672294 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -71.928 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -990.992128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.992128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.592128 (E_RNA) where: Base-Base interactions energy: -557.204 where: short stacking energy: -224.902 Base-Backbone interact. energy: 0.766 local terms energy: -240.153911 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1373.178583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.178583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.578583 (E_RNA) where: Base-Base interactions energy: -822.935 where: short stacking energy: -326.613 Base-Backbone interact. energy: -0.047 local terms energy: -357.596973 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -95.115 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1336.900775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.900775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.300775 (E_RNA) where: Base-Base interactions energy: -780.897 where: short stacking energy: -341.121 Base-Backbone interact. energy: -0.673 local terms energy: -362.730825 where: bonds (distance) C4'-P energy: -73.054 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -108.577 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1310.526482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.526482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.926482 (E_RNA) where: Base-Base interactions energy: -765.882 where: short stacking energy: -312.747 Base-Backbone interact. energy: -1.575 local terms energy: -350.469495 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -100.055 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1265.653801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.653801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.053801 (E_RNA) where: Base-Base interactions energy: -747.306 where: short stacking energy: -308.240 Base-Backbone interact. energy: 3.268 local terms energy: -329.015980 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -57.929 tors. eta vs tors. theta energy: -86.424 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1220.073663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.073663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.473663 (E_RNA) where: Base-Base interactions energy: -720.379 where: short stacking energy: -298.743 Base-Backbone interact. energy: -0.925 local terms energy: -306.169807 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1138.802451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.802451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.802451 (E_RNA) where: Base-Base interactions energy: -658.079 where: short stacking energy: -264.688 Base-Backbone interact. energy: -0.041 local terms energy: -291.682081 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -70.986 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1082.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.657437 (E_RNA) where: Base-Base interactions energy: -609.729 where: short stacking energy: -262.411 Base-Backbone interact. energy: -0.466 local terms energy: -288.462367 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1063.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.356769 (E_RNA) where: Base-Base interactions energy: -634.227 where: short stacking energy: -243.396 Base-Backbone interact. energy: 4.053 local terms energy: -242.182475 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1041.101178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.101178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.901178 (E_RNA) where: Base-Base interactions energy: -607.196 where: short stacking energy: -230.601 Base-Backbone interact. energy: 2.530 local terms energy: -249.235257 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1019.491840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.491840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.091840 (E_RNA) where: Base-Base interactions energy: -589.359 where: short stacking energy: -232.778 Base-Backbone interact. energy: 0.224 local terms energy: -253.956604 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1390.728984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.728984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.128984 (E_RNA) where: Base-Base interactions energy: -836.708 where: short stacking energy: -346.239 Base-Backbone interact. energy: -2.044 local terms energy: -359.377451 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -101.753 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1316.353045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.353045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.953045 (E_RNA) where: Base-Base interactions energy: -771.747 where: short stacking energy: -320.839 Base-Backbone interact. energy: -0.277 local terms energy: -349.928760 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1311.895252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.895252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.095252 (E_RNA) where: Base-Base interactions energy: -769.231 where: short stacking energy: -322.812 Base-Backbone interact. energy: -0.462 local terms energy: -351.402948 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -100.208 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1254.428968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.428968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.828968 (E_RNA) where: Base-Base interactions energy: -730.234 where: short stacking energy: -291.492 Base-Backbone interact. energy: -0.758 local terms energy: -330.836734 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -81.008 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1196.246202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.246202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.046202 (E_RNA) where: Base-Base interactions energy: -698.878 where: short stacking energy: -278.266 Base-Backbone interact. energy: -0.431 local terms energy: -309.737539 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1130.756329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.756329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.956329 (E_RNA) where: Base-Base interactions energy: -642.931 where: short stacking energy: -271.358 Base-Backbone interact. energy: 1.454 local terms energy: -298.479068 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1100.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.764480 (E_RNA) where: Base-Base interactions energy: -624.357 where: short stacking energy: -258.310 Base-Backbone interact. energy: -0.693 local terms energy: -286.714208 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1113.474085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.474085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.474085 (E_RNA) where: Base-Base interactions energy: -653.854 where: short stacking energy: -255.178 Base-Backbone interact. energy: 4.216 local terms energy: -274.835631 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1045.637617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.637617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.237617 (E_RNA) where: Base-Base interactions energy: -594.788 where: short stacking energy: -228.937 Base-Backbone interact. energy: 3.857 local terms energy: -269.307161 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -962.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.154963 (E_RNA) where: Base-Base interactions energy: -527.661 where: short stacking energy: -215.301 Base-Backbone interact. energy: 1.006 local terms energy: -263.499545 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1374.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.009025 (E_RNA) where: Base-Base interactions energy: -809.145 where: short stacking energy: -342.079 Base-Backbone interact. energy: -1.812 local terms energy: -369.052472 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -98.229 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1329.881765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.881765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.481765 (E_RNA) where: Base-Base interactions energy: -770.698 where: short stacking energy: -313.778 Base-Backbone interact. energy: -3.592 local terms energy: -361.191977 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -78.243 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1319.522469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.522469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.922469 (E_RNA) where: Base-Base interactions energy: -777.699 where: short stacking energy: -313.847 Base-Backbone interact. energy: 0.261 local terms energy: -349.484328 where: bonds (distance) C4'-P energy: -68.927 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -95.858 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1277.114545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.114545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.314545 (E_RNA) where: Base-Base interactions energy: -757.868 where: short stacking energy: -300.416 Base-Backbone interact. energy: -0.108 local terms energy: -328.339158 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1156.038770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.038770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.838770 (E_RNA) where: Base-Base interactions energy: -674.217 where: short stacking energy: -280.042 Base-Backbone interact. energy: -3.595 local terms energy: -291.026218 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1159.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.408085 (E_RNA) where: Base-Base interactions energy: -682.754 where: short stacking energy: -265.271 Base-Backbone interact. energy: 0.123 local terms energy: -282.776784 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1089.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.618764 (E_RNA) where: Base-Base interactions energy: -628.647 where: short stacking energy: -250.580 Base-Backbone interact. energy: -0.525 local terms energy: -267.446750 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1094.344222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.344222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.144222 (E_RNA) where: Base-Base interactions energy: -623.301 where: short stacking energy: -258.048 Base-Backbone interact. energy: 4.587 local terms energy: -288.430100 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1000.054676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.054676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.254676 (E_RNA) where: Base-Base interactions energy: -546.834 where: short stacking energy: -220.440 Base-Backbone interact. energy: -1.215 local terms energy: -270.205124 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1019.378435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.378435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.178435 (E_RNA) where: Base-Base interactions energy: -571.339 where: short stacking energy: -229.815 Base-Backbone interact. energy: 0.023 local terms energy: -260.862204 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1379.602466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.602466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.202466 (E_RNA) where: Base-Base interactions energy: -824.346 where: short stacking energy: -338.599 Base-Backbone interact. energy: -1.516 local terms energy: -359.340285 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -102.237 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1320.862495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.862495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.262495 (E_RNA) where: Base-Base interactions energy: -788.081 where: short stacking energy: -320.772 Base-Backbone interact. energy: 0.292 local terms energy: -340.473707 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1318.331250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.331250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.731250 (E_RNA) where: Base-Base interactions energy: -778.721 where: short stacking energy: -309.512 Base-Backbone interact. energy: -3.173 local terms energy: -343.837544 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -92.592 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1251.718984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.718984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.918984 (E_RNA) where: Base-Base interactions energy: -739.585 where: short stacking energy: -288.780 Base-Backbone interact. energy: -0.512 local terms energy: -320.821791 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1228.921766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.921766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.121766 (E_RNA) where: Base-Base interactions energy: -713.936 where: short stacking energy: -297.519 Base-Backbone interact. energy: 2.906 local terms energy: -327.092201 where: bonds (distance) C4'-P energy: -66.494 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1136.200759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.200759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.800759 (E_RNA) where: Base-Base interactions energy: -640.857 where: short stacking energy: -269.816 Base-Backbone interact. energy: 1.559 local terms energy: -302.502577 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1121.310854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.310854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.110854 (E_RNA) where: Base-Base interactions energy: -656.686 where: short stacking energy: -262.342 Base-Backbone interact. energy: 2.855 local terms energy: -280.279815 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1071.438052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.438052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.438052 (E_RNA) where: Base-Base interactions energy: -610.217 where: short stacking energy: -246.326 Base-Backbone interact. energy: 4.960 local terms energy: -277.180446 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1063.076440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.076440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.276440 (E_RNA) where: Base-Base interactions energy: -570.100 where: short stacking energy: -219.162 Base-Backbone interact. energy: -2.002 local terms energy: -309.174790 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1012.137202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.137202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.937202 (E_RNA) where: Base-Base interactions energy: -566.771 where: short stacking energy: -214.343 Base-Backbone interact. energy: -0.920 local terms energy: -257.246075 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1402.266405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.266405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.866405 (E_RNA) where: Base-Base interactions energy: -838.625 where: short stacking energy: -354.749 Base-Backbone interact. energy: -1.184 local terms energy: -368.056730 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -106.356 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1364.001861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.001861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.401861 (E_RNA) where: Base-Base interactions energy: -796.679 where: short stacking energy: -328.059 Base-Backbone interact. energy: -1.119 local terms energy: -373.603519 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -86.783 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -101.530 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1298.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.793014 (E_RNA) where: Base-Base interactions energy: -767.783 where: short stacking energy: -297.367 Base-Backbone interact. energy: -0.095 local terms energy: -337.915624 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -82.829 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1238.648015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.648015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.648015 (E_RNA) where: Base-Base interactions energy: -736.447 where: short stacking energy: -305.966 Base-Backbone interact. energy: 3.501 local terms energy: -316.702559 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -89.757 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1175.596474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.596474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.996474 (E_RNA) where: Base-Base interactions energy: -684.134 where: short stacking energy: -291.488 Base-Backbone interact. energy: 1.107 local terms energy: -308.969401 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1163.078633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.278633 (E_RNA) where: Base-Base interactions energy: -679.233 where: short stacking energy: -270.463 Base-Backbone interact. energy: -0.536 local terms energy: -292.509854 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1131.054977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.054977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.054977 (E_RNA) where: Base-Base interactions energy: -650.543 where: short stacking energy: -260.282 Base-Backbone interact. energy: -1.900 local terms energy: -289.611864 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1100.257070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.257070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.457070 (E_RNA) where: Base-Base interactions energy: -641.881 where: short stacking energy: -251.090 Base-Backbone interact. energy: -1.253 local terms energy: -266.322469 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1007.127143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.127143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.127143 (E_RNA) where: Base-Base interactions energy: -574.758 where: short stacking energy: -232.302 Base-Backbone interact. energy: -0.129 local terms energy: -243.239847 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1047.720550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.720550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.720550 (E_RNA) where: Base-Base interactions energy: -586.014 where: short stacking energy: -231.402 Base-Backbone interact. energy: 0.506 local terms energy: -273.212405 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1383.065210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.065210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.265210 (E_RNA) where: Base-Base interactions energy: -821.481 where: short stacking energy: -350.071 Base-Backbone interact. energy: -1.427 local terms energy: -369.357515 where: bonds (distance) C4'-P energy: -73.390 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -78.423 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1348.073138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.073138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.673138 (E_RNA) where: Base-Base interactions energy: -783.039 where: short stacking energy: -321.229 Base-Backbone interact. energy: -1.690 local terms energy: -368.943308 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -95.971 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1266.722502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.722502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.922502 (E_RNA) where: Base-Base interactions energy: -736.696 where: short stacking energy: -282.670 Base-Backbone interact. energy: -0.309 local terms energy: -338.917375 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -82.673 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1278.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.801611 (E_RNA) where: Base-Base interactions energy: -740.875 where: short stacking energy: -298.428 Base-Backbone interact. energy: 1.741 local terms energy: -348.667970 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -73.644 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1195.771525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.771525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.171525 (E_RNA) where: Base-Base interactions energy: -690.254 where: short stacking energy: -283.387 Base-Backbone interact. energy: 3.777 local terms energy: -316.694748 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -74.547 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1175.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.810791 (E_RNA) where: Base-Base interactions energy: -694.948 where: short stacking energy: -288.962 Base-Backbone interact. energy: -2.033 local terms energy: -289.829435 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1131.648914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.648914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.048914 (E_RNA) where: Base-Base interactions energy: -671.704 where: short stacking energy: -262.745 Base-Backbone interact. energy: -1.251 local terms energy: -266.093626 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1056.833250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.833250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.433250 (E_RNA) where: Base-Base interactions energy: -614.867 where: short stacking energy: -248.928 Base-Backbone interact. energy: 0.397 local terms energy: -247.963532 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1053.758168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.758168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.958168 (E_RNA) where: Base-Base interactions energy: -611.201 where: short stacking energy: -237.579 Base-Backbone interact. energy: 2.009 local terms energy: -253.765752 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1044.914045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.914045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.114045 (E_RNA) where: Base-Base interactions energy: -593.699 where: short stacking energy: -240.159 Base-Backbone interact. energy: 3.440 local terms energy: -263.855150 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1395.943853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.943853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.143853 (E_RNA) where: Base-Base interactions energy: -829.741 where: short stacking energy: -334.797 Base-Backbone interact. energy: 0.177 local terms energy: -375.579101 where: bonds (distance) C4'-P energy: -71.362 bonds (distance) P-C4' energy: -74.422 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -98.923 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1341.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.028243 (E_RNA) where: Base-Base interactions energy: -781.068 where: short stacking energy: -346.409 Base-Backbone interact. energy: -0.592 local terms energy: -367.368752 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -75.507 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1284.428632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.428632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.628632 (E_RNA) where: Base-Base interactions energy: -762.697 where: short stacking energy: -316.074 Base-Backbone interact. energy: -3.106 local terms energy: -327.824880 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -96.770 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1277.765884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.765884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.165884 (E_RNA) where: Base-Base interactions energy: -754.076 where: short stacking energy: -303.962 Base-Backbone interact. energy: -0.384 local terms energy: -330.706166 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1175.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.687927 (E_RNA) where: Base-Base interactions energy: -683.424 where: short stacking energy: -280.342 Base-Backbone interact. energy: -1.865 local terms energy: -297.399083 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1190.456805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.456805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.456805 (E_RNA) where: Base-Base interactions energy: -691.130 where: short stacking energy: -273.228 Base-Backbone interact. energy: -1.078 local terms energy: -309.248815 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -68.766 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1127.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.875956 (E_RNA) where: Base-Base interactions energy: -644.445 where: short stacking energy: -262.133 Base-Backbone interact. energy: -2.195 local terms energy: -295.236204 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1081.455620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.455620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.655620 (E_RNA) where: Base-Base interactions energy: -604.035 where: short stacking energy: -240.951 Base-Backbone interact. energy: -1.573 local terms energy: -285.047968 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1047.500911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.500911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.300911 (E_RNA) where: Base-Base interactions energy: -590.328 where: short stacking energy: -247.913 Base-Backbone interact. energy: -1.501 local terms energy: -268.472020 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1019.540422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.540422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.940422 (E_RNA) where: Base-Base interactions energy: -584.311 where: short stacking energy: -236.398 Base-Backbone interact. energy: 2.985 local terms energy: -254.614500 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1389.551082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.551082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.151082 (E_RNA) where: Base-Base interactions energy: -832.219 where: short stacking energy: -340.591 Base-Backbone interact. energy: -0.388 local terms energy: -362.544106 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -52.327 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1333.169459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.169459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.769459 (E_RNA) where: Base-Base interactions energy: -809.293 where: short stacking energy: -327.061 Base-Backbone interact. energy: 0.416 local terms energy: -329.892494 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -56.594 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1306.286793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.286793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.286793 (E_RNA) where: Base-Base interactions energy: -760.683 where: short stacking energy: -310.997 Base-Backbone interact. energy: -1.025 local terms energy: -355.578425 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -75.857 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -92.954 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1266.237918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.237918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.837918 (E_RNA) where: Base-Base interactions energy: -744.733 where: short stacking energy: -299.120 Base-Backbone interact. energy: 1.662 local terms energy: -337.767013 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -86.368 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1204.860422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.860422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.060422 (E_RNA) where: Base-Base interactions energy: -702.916 where: short stacking energy: -284.201 Base-Backbone interact. energy: -1.095 local terms energy: -310.048992 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1173.447980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.447980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.047980 (E_RNA) where: Base-Base interactions energy: -683.703 where: short stacking energy: -270.453 Base-Backbone interact. energy: -0.792 local terms energy: -294.553076 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1125.976012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.976012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.976012 (E_RNA) where: Base-Base interactions energy: -667.712 where: short stacking energy: -261.582 Base-Backbone interact. energy: -3.030 local terms energy: -266.234071 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -58.023 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1078.263131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.263131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.463131 (E_RNA) where: Base-Base interactions energy: -597.382 where: short stacking energy: -238.084 Base-Backbone interact. energy: -0.872 local terms energy: -289.209274 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -68.215 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1048.073289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.873289 (E_RNA) where: Base-Base interactions energy: -606.078 where: short stacking energy: -235.518 Base-Backbone interact. energy: -1.884 local terms energy: -252.911366 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1030.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.692651 (E_RNA) where: Base-Base interactions energy: -584.142 where: short stacking energy: -235.110 Base-Backbone interact. energy: -1.480 local terms energy: -254.070588 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1375.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.865244 (E_RNA) where: Base-Base interactions energy: -836.321 where: short stacking energy: -335.759 Base-Backbone interact. energy: -0.307 local terms energy: -346.236506 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -93.865 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1382.148460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.148460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.548460 (E_RNA) where: Base-Base interactions energy: -817.449 where: short stacking energy: -343.625 Base-Backbone interact. energy: 0.203 local terms energy: -372.302589 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -78.461 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -99.433 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1303.841053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.841053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.441053 (E_RNA) where: Base-Base interactions energy: -778.934 where: short stacking energy: -330.378 Base-Backbone interact. energy: -1.581 local terms energy: -328.926299 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1241.583736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.583736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.783736 (E_RNA) where: Base-Base interactions energy: -732.499 where: short stacking energy: -286.175 Base-Backbone interact. energy: -1.738 local terms energy: -316.546539 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1198.861397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.861397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.061397 (E_RNA) where: Base-Base interactions energy: -709.311 where: short stacking energy: -288.982 Base-Backbone interact. energy: -0.827 local terms energy: -297.923075 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -75.200 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1171.001506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.001506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.201506 (E_RNA) where: Base-Base interactions energy: -672.434 where: short stacking energy: -271.484 Base-Backbone interact. energy: -0.846 local terms energy: -306.920788 where: bonds (distance) C4'-P energy: -68.039 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1098.239933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.239933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.439933 (E_RNA) where: Base-Base interactions energy: -626.306 where: short stacking energy: -244.515 Base-Backbone interact. energy: 0.898 local terms energy: -282.031491 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1076.051926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.051926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.651926 (E_RNA) where: Base-Base interactions energy: -641.855 where: short stacking energy: -256.140 Base-Backbone interact. energy: -1.015 local terms energy: -247.782216 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1029.909533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.909533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.709533 (E_RNA) where: Base-Base interactions energy: -582.128 where: short stacking energy: -206.782 Base-Backbone interact. energy: -0.274 local terms energy: -260.307449 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1048.704700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.704700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.104700 (E_RNA) where: Base-Base interactions energy: -601.023 where: short stacking energy: -245.258 Base-Backbone interact. energy: -1.023 local terms energy: -254.058719 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1378.187027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.187027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.787027 (E_RNA) where: Base-Base interactions energy: -813.980 where: short stacking energy: -327.174 Base-Backbone interact. energy: 0.233 local terms energy: -370.039480 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -101.469 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1350.465525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.465525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.065525 (E_RNA) where: Base-Base interactions energy: -781.706 where: short stacking energy: -328.613 Base-Backbone interact. energy: -0.651 local terms energy: -373.708551 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -99.746 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1302.363368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.363368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.763368 (E_RNA) where: Base-Base interactions energy: -750.557 where: short stacking energy: -328.050 Base-Backbone interact. energy: -1.562 local terms energy: -357.643781 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -94.370 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1268.590592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.590592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.790592 (E_RNA) where: Base-Base interactions energy: -759.166 where: short stacking energy: -326.239 Base-Backbone interact. energy: -1.593 local terms energy: -317.032023 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -62.797 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -94.050 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1195.137092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.137092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.537092 (E_RNA) where: Base-Base interactions energy: -695.146 where: short stacking energy: -283.871 Base-Backbone interact. energy: -1.142 local terms energy: -306.248819 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -83.594 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1171.714650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.714650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.314650 (E_RNA) where: Base-Base interactions energy: -677.198 where: short stacking energy: -274.887 Base-Backbone interact. energy: -0.927 local terms energy: -299.190101 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1103.157929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.157929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.157929 (E_RNA) where: Base-Base interactions energy: -630.105 where: short stacking energy: -238.728 Base-Backbone interact. energy: -0.475 local terms energy: -283.577785 where: bonds (distance) C4'-P energy: -65.811 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1094.649572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.649572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.649572 (E_RNA) where: Base-Base interactions energy: -638.284 where: short stacking energy: -248.659 Base-Backbone interact. energy: -2.316 local terms energy: -265.049622 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1059.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.860283 (E_RNA) where: Base-Base interactions energy: -589.775 where: short stacking energy: -224.279 Base-Backbone interact. energy: -0.552 local terms energy: -280.533478 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -997.886997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.886997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.686997 (E_RNA) where: Base-Base interactions energy: -578.801 where: short stacking energy: -236.474 Base-Backbone interact. energy: 2.012 local terms energy: -242.897613 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -68.206 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1380.614732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.614732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.814732 (E_RNA) where: Base-Base interactions energy: -811.656 where: short stacking energy: -332.412 Base-Backbone interact. energy: -1.384 local terms energy: -376.775181 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -79.889 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -109.557 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1351.465024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.065024 (E_RNA) where: Base-Base interactions energy: -800.082 where: short stacking energy: -325.521 Base-Backbone interact. energy: -2.450 local terms energy: -354.533520 where: bonds (distance) C4'-P energy: -68.304 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -91.321 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1308.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.134933 (E_RNA) where: Base-Base interactions energy: -770.117 where: short stacking energy: -322.803 Base-Backbone interact. energy: -0.185 local terms energy: -343.833129 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -80.779 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1296.754388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.754388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.954388 (E_RNA) where: Base-Base interactions energy: -767.387 where: short stacking energy: -319.448 Base-Backbone interact. energy: 0.258 local terms energy: -338.826129 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -65.738 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1222.908366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.908366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.108366 (E_RNA) where: Base-Base interactions energy: -716.967 where: short stacking energy: -294.961 Base-Backbone interact. energy: -1.402 local terms energy: -313.739169 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -81.077 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1187.094923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.094923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.494923 (E_RNA) where: Base-Base interactions energy: -692.171 where: short stacking energy: -272.960 Base-Backbone interact. energy: 2.753 local terms energy: -305.077270 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1115.522500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.522500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.922500 (E_RNA) where: Base-Base interactions energy: -623.384 where: short stacking energy: -265.833 Base-Backbone interact. energy: -0.519 local terms energy: -299.019838 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -76.844 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1103.762962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.762962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.162962 (E_RNA) where: Base-Base interactions energy: -631.353 where: short stacking energy: -259.020 Base-Backbone interact. energy: -1.343 local terms energy: -287.466810 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1037.182575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.182575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.782575 (E_RNA) where: Base-Base interactions energy: -588.897 where: short stacking energy: -238.147 Base-Backbone interact. energy: -0.782 local terms energy: -253.103179 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1012.866521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.866521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.066521 (E_RNA) where: Base-Base interactions energy: -561.386 where: short stacking energy: -223.930 Base-Backbone interact. energy: 0.583 local terms energy: -261.263139 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1380.428008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.428008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.628008 (E_RNA) where: Base-Base interactions energy: -828.281 where: short stacking energy: -332.663 Base-Backbone interact. energy: -1.964 local terms energy: -359.382211 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -91.839 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1353.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.708889 (E_RNA) where: Base-Base interactions energy: -802.570 where: short stacking energy: -320.986 Base-Backbone interact. energy: -3.205 local terms energy: -354.933492 where: bonds (distance) C4'-P energy: -76.726 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1316.585629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.585629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.785629 (E_RNA) where: Base-Base interactions energy: -798.499 where: short stacking energy: -315.410 Base-Backbone interact. energy: -1.175 local terms energy: -326.111079 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -76.000 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1280.014804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.014804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.414804 (E_RNA) where: Base-Base interactions energy: -742.069 where: short stacking energy: -316.173 Base-Backbone interact. energy: 9.560 local terms energy: -354.906324 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -76.403 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -95.132 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1186.436287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.436287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.036287 (E_RNA) where: Base-Base interactions energy: -694.095 where: short stacking energy: -286.780 Base-Backbone interact. energy: -0.902 local terms energy: -297.039001 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1203.680532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.680532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.280532 (E_RNA) where: Base-Base interactions energy: -695.871 where: short stacking energy: -276.820 Base-Backbone interact. energy: 2.639 local terms energy: -316.048028 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1094.401448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.401448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.201448 (E_RNA) where: Base-Base interactions energy: -611.872 where: short stacking energy: -252.845 Base-Backbone interact. energy: 0.788 local terms energy: -296.117474 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1087.240183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.240183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.240183 (E_RNA) where: Base-Base interactions energy: -610.579 where: short stacking energy: -238.641 Base-Backbone interact. energy: -1.328 local terms energy: -286.333780 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1061.891753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.891753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.291753 (E_RNA) where: Base-Base interactions energy: -599.652 where: short stacking energy: -232.651 Base-Backbone interact. energy: 0.238 local terms energy: -278.877720 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1004.219521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.219521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.419521 (E_RNA) where: Base-Base interactions energy: -569.693 where: short stacking energy: -231.258 Base-Backbone interact. energy: -3.729 local terms energy: -248.997429 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1374.419774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.419774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.019774 (E_RNA) where: Base-Base interactions energy: -825.998 where: short stacking energy: -343.953 Base-Backbone interact. energy: -2.572 local terms energy: -351.449469 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -76.759 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1352.790310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.790310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.390310 (E_RNA) where: Base-Base interactions energy: -792.558 where: short stacking energy: -325.673 Base-Backbone interact. energy: -2.048 local terms energy: -363.784222 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -75.897 flat angles C4'-P-C4' energy: -84.728 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -88.391 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1298.136423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.136423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.736423 (E_RNA) where: Base-Base interactions energy: -760.261 where: short stacking energy: -326.345 Base-Backbone interact. energy: -0.832 local terms energy: -342.643309 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -92.096 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1296.757375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.757375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.157375 (E_RNA) where: Base-Base interactions energy: -765.282 where: short stacking energy: -302.259 Base-Backbone interact. energy: -2.212 local terms energy: -336.663152 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1268.577671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.577671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.177671 (E_RNA) where: Base-Base interactions energy: -747.107 where: short stacking energy: -304.657 Base-Backbone interact. energy: -2.069 local terms energy: -325.001878 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1179.316406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.316406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.916406 (E_RNA) where: Base-Base interactions energy: -675.978 where: short stacking energy: -278.954 Base-Backbone interact. energy: 1.058 local terms energy: -309.996753 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1123.633038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.633038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.033038 (E_RNA) where: Base-Base interactions energy: -620.767 where: short stacking energy: -246.002 Base-Backbone interact. energy: 0.911 local terms energy: -320.176610 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -67.950 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1105.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.454784 (E_RNA) where: Base-Base interactions energy: -639.630 where: short stacking energy: -256.688 Base-Backbone interact. energy: -2.459 local terms energy: -270.365872 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1036.283477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.283477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.683477 (E_RNA) where: Base-Base interactions energy: -599.180 where: short stacking energy: -223.818 Base-Backbone interact. energy: -0.946 local terms energy: -252.556761 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1013.779061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.779061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.579061 (E_RNA) where: Base-Base interactions energy: -581.436 where: short stacking energy: -218.027 Base-Backbone interact. energy: -1.797 local terms energy: -243.345608 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1366.462305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.462305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.662305 (E_RNA) where: Base-Base interactions energy: -802.278 where: short stacking energy: -342.219 Base-Backbone interact. energy: -2.066 local terms energy: -371.318305 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -70.330 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -104.255 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1334.337965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.337965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.737965 (E_RNA) where: Base-Base interactions energy: -800.216 where: short stacking energy: -316.991 Base-Backbone interact. energy: 0.568 local terms energy: -342.090147 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1292.817018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.817018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.417018 (E_RNA) where: Base-Base interactions energy: -760.356 where: short stacking energy: -324.477 Base-Backbone interact. energy: -1.421 local terms energy: -336.639584 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -97.597 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1268.378696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.378696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.778696 (E_RNA) where: Base-Base interactions energy: -755.332 where: short stacking energy: -324.165 Base-Backbone interact. energy: 5.781 local terms energy: -326.228184 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1251.296254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.296254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.296254 (E_RNA) where: Base-Base interactions energy: -739.433 where: short stacking energy: -294.810 Base-Backbone interact. energy: 0.252 local terms energy: -323.115713 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1208.998628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.998628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.598628 (E_RNA) where: Base-Base interactions energy: -710.583 where: short stacking energy: -287.879 Base-Backbone interact. energy: 1.974 local terms energy: -305.989042 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1143.282704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.282704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.482704 (E_RNA) where: Base-Base interactions energy: -649.956 where: short stacking energy: -274.780 Base-Backbone interact. energy: -1.209 local terms energy: -301.317823 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -79.190 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1063.107158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.107158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.307158 (E_RNA) where: Base-Base interactions energy: -603.565 where: short stacking energy: -230.969 Base-Backbone interact. energy: -0.651 local terms energy: -268.091128 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1061.270678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.270678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.070678 (E_RNA) where: Base-Base interactions energy: -608.288 where: short stacking energy: -239.873 Base-Backbone interact. energy: -1.236 local terms energy: -264.547431 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1010.667771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.667771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.867771 (E_RNA) where: Base-Base interactions energy: -555.455 where: short stacking energy: -217.838 Base-Backbone interact. energy: -0.738 local terms energy: -263.675414 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1378.742410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.742410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.342410 (E_RNA) where: Base-Base interactions energy: -815.866 where: short stacking energy: -335.893 Base-Backbone interact. energy: -2.598 local terms energy: -365.878289 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -71.740 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -98.057 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1338.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.120881 (E_RNA) where: Base-Base interactions energy: -798.586 where: short stacking energy: -327.060 Base-Backbone interact. energy: -0.118 local terms energy: -345.416829 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -53.121 tors. eta vs tors. theta energy: -95.380 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1324.646683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.646683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.846683 (E_RNA) where: Base-Base interactions energy: -767.935 where: short stacking energy: -336.851 Base-Backbone interact. energy: -2.314 local terms energy: -363.597078 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -56.190 tors. eta vs tors. theta energy: -103.362 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1240.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.571568 (E_RNA) where: Base-Base interactions energy: -711.057 where: short stacking energy: -284.087 Base-Backbone interact. energy: -2.337 local terms energy: -334.178025 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -80.546 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1202.705892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.705892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.105892 (E_RNA) where: Base-Base interactions energy: -690.529 where: short stacking energy: -294.562 Base-Backbone interact. energy: -2.504 local terms energy: -317.073578 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -79.135 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1191.626854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.626854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.826854 (E_RNA) where: Base-Base interactions energy: -675.706 where: short stacking energy: -277.440 Base-Backbone interact. energy: -2.422 local terms energy: -322.698651 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -81.468 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1133.505393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.505393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.905393 (E_RNA) where: Base-Base interactions energy: -641.534 where: short stacking energy: -252.324 Base-Backbone interact. energy: -0.886 local terms energy: -298.485538 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1058.799987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.799987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.199987 (E_RNA) where: Base-Base interactions energy: -586.010 where: short stacking energy: -228.865 Base-Backbone interact. energy: 3.578 local terms energy: -283.767631 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1065.941348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.941348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.741348 (E_RNA) where: Base-Base interactions energy: -610.813 where: short stacking energy: -239.345 Base-Backbone interact. energy: -1.048 local terms energy: -266.880186 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1059.835839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.835839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.835839 (E_RNA) where: Base-Base interactions energy: -605.949 where: short stacking energy: -236.888 Base-Backbone interact. energy: -1.298 local terms energy: -263.588749 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1396.197511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.197511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.597511 (E_RNA) where: Base-Base interactions energy: -827.363 where: short stacking energy: -360.516 Base-Backbone interact. energy: 0.154 local terms energy: -376.387842 where: bonds (distance) C4'-P energy: -71.566 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -76.155 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -110.784 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1313.169117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.169117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.569117 (E_RNA) where: Base-Base interactions energy: -779.144 where: short stacking energy: -315.463 Base-Backbone interact. energy: 5.360 local terms energy: -346.784741 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -75.545 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -86.562 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1299.014247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.014247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.414247 (E_RNA) where: Base-Base interactions energy: -739.375 where: short stacking energy: -314.748 Base-Backbone interact. energy: -0.844 local terms energy: -366.195080 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -75.604 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -102.797 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1225.367769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.367769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.767769 (E_RNA) where: Base-Base interactions energy: -705.081 where: short stacking energy: -300.294 Base-Backbone interact. energy: -0.959 local terms energy: -326.727707 where: bonds (distance) C4'-P energy: -76.304 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -79.258 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1237.731172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.731172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.131172 (E_RNA) where: Base-Base interactions energy: -709.243 where: short stacking energy: -304.615 Base-Backbone interact. energy: -2.049 local terms energy: -333.839974 where: bonds (distance) C4'-P energy: -68.680 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1205.129903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.129903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.129903 (E_RNA) where: Base-Base interactions energy: -700.560 where: short stacking energy: -290.093 Base-Backbone interact. energy: -1.959 local terms energy: -313.611582 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -70.161 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -87.980 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1116.041107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.041107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.041107 (E_RNA) where: Base-Base interactions energy: -640.199 where: short stacking energy: -262.418 Base-Backbone interact. energy: -0.580 local terms energy: -286.262164 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1102.040634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.040634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.840634 (E_RNA) where: Base-Base interactions energy: -634.049 where: short stacking energy: -253.283 Base-Backbone interact. energy: -2.202 local terms energy: -278.590509 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1013.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.586040 (E_RNA) where: Base-Base interactions energy: -560.518 where: short stacking energy: -220.511 Base-Backbone interact. energy: -2.154 local terms energy: -259.913652 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1013.530903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.530903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.330903 (E_RNA) where: Base-Base interactions energy: -579.943 where: short stacking energy: -243.359 Base-Backbone interact. energy: -1.859 local terms energy: -244.528858 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1397.663557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.663557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.063557 (E_RNA) where: Base-Base interactions energy: -816.473 where: short stacking energy: -315.982 Base-Backbone interact. energy: -3.131 local terms energy: -385.459647 where: bonds (distance) C4'-P energy: -74.304 bonds (distance) P-C4' energy: -80.925 flat angles C4'-P-C4' energy: -82.181 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1302.820836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.820836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.020836 (E_RNA) where: Base-Base interactions energy: -774.707 where: short stacking energy: -319.981 Base-Backbone interact. energy: -2.093 local terms energy: -335.220378 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -71.316 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -97.010 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1292.517602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.117602 (E_RNA) where: Base-Base interactions energy: -769.787 where: short stacking energy: -311.304 Base-Backbone interact. energy: -0.496 local terms energy: -327.834893 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -89.002 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1221.755375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.755375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.955375 (E_RNA) where: Base-Base interactions energy: -693.345 where: short stacking energy: -290.777 Base-Backbone interact. energy: 0.856 local terms energy: -338.465515 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -75.416 flat angles P-C4'-P energy: -54.499 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1220.555512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.555512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.555512 (E_RNA) where: Base-Base interactions energy: -730.081 where: short stacking energy: -296.808 Base-Backbone interact. energy: 0.101 local terms energy: -301.575533 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1225.618247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.018247 (E_RNA) where: Base-Base interactions energy: -727.623 where: short stacking energy: -310.942 Base-Backbone interact. energy: 1.810 local terms energy: -307.204933 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -70.415 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -80.846 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1138.633238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.633238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.233238 (E_RNA) where: Base-Base interactions energy: -636.223 where: short stacking energy: -263.271 Base-Backbone interact. energy: -2.084 local terms energy: -305.926018 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1086.442769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.442769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.842769 (E_RNA) where: Base-Base interactions energy: -598.628 where: short stacking energy: -240.158 Base-Backbone interact. energy: 0.441 local terms energy: -295.655844 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1041.379425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.379425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.579425 (E_RNA) where: Base-Base interactions energy: -585.621 where: short stacking energy: -229.388 Base-Backbone interact. energy: 0.604 local terms energy: -265.562168 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -994.687862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.687862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.887862 (E_RNA) where: Base-Base interactions energy: -542.306 where: short stacking energy: -219.835 Base-Backbone interact. energy: 1.030 local terms energy: -262.612104 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1379.023300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.023300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.623300 (E_RNA) where: Base-Base interactions energy: -816.826 where: short stacking energy: -347.220 Base-Backbone interact. energy: -1.267 local terms energy: -366.529746 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -75.996 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -107.199 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1334.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.400637 (E_RNA) where: Base-Base interactions energy: -776.957 where: short stacking energy: -329.670 Base-Backbone interact. energy: 0.531 local terms energy: -363.975048 where: bonds (distance) C4'-P energy: -71.842 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1300.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.659678 (E_RNA) where: Base-Base interactions energy: -748.653 where: short stacking energy: -309.456 Base-Backbone interact. energy: -0.021 local terms energy: -358.985429 where: bonds (distance) C4'-P energy: -72.778 bonds (distance) P-C4' energy: -72.972 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1226.503251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.503251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.703251 (E_RNA) where: Base-Base interactions energy: -712.589 where: short stacking energy: -288.802 Base-Backbone interact. energy: -2.731 local terms energy: -320.383043 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1203.157834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.157834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.757834 (E_RNA) where: Base-Base interactions energy: -710.437 where: short stacking energy: -303.693 Base-Backbone interact. energy: -3.514 local terms energy: -303.806067 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -80.552 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1169.891843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.891843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.291843 (E_RNA) where: Base-Base interactions energy: -672.843 where: short stacking energy: -271.936 Base-Backbone interact. energy: -1.956 local terms energy: -302.493322 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1114.088043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.088043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.288043 (E_RNA) where: Base-Base interactions energy: -644.066 where: short stacking energy: -262.078 Base-Backbone interact. energy: -2.507 local terms energy: -276.715716 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1062.739853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.739853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.939853 (E_RNA) where: Base-Base interactions energy: -581.154 where: short stacking energy: -226.023 Base-Backbone interact. energy: -1.846 local terms energy: -288.939558 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1005.985144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.985144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.985144 (E_RNA) where: Base-Base interactions energy: -566.688 where: short stacking energy: -217.479 Base-Backbone interact. energy: 1.091 local terms energy: -260.387723 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -988.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.876396 (E_RNA) where: Base-Base interactions energy: -563.705 where: short stacking energy: -224.725 Base-Backbone interact. energy: 0.184 local terms energy: -237.355505 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1382.841436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.841436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.441436 (E_RNA) where: Base-Base interactions energy: -811.664 where: short stacking energy: -351.404 Base-Backbone interact. energy: -1.579 local terms energy: -375.198374 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -75.415 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -106.557 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1334.083719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.083719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.483719 (E_RNA) where: Base-Base interactions energy: -773.588 where: short stacking energy: -327.019 Base-Backbone interact. energy: -0.766 local terms energy: -367.129148 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -68.509 flat angles C4'-P-C4' energy: -82.343 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -100.147 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1301.331491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.331491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.731491 (E_RNA) where: Base-Base interactions energy: -749.648 where: short stacking energy: -323.301 Base-Backbone interact. energy: -0.619 local terms energy: -358.465280 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -95.059 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1253.374784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.374784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.574784 (E_RNA) where: Base-Base interactions energy: -746.452 where: short stacking energy: -313.476 Base-Backbone interact. energy: -1.100 local terms energy: -315.022817 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1235.157611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.157611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.757611 (E_RNA) where: Base-Base interactions energy: -714.977 where: short stacking energy: -309.128 Base-Backbone interact. energy: -0.327 local terms energy: -334.453518 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -88.960 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1224.717064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.717064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.117064 (E_RNA) where: Base-Base interactions energy: -705.917 where: short stacking energy: -294.404 Base-Backbone interact. energy: -1.762 local terms energy: -324.437303 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1126.763695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.763695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.763695 (E_RNA) where: Base-Base interactions energy: -635.801 where: short stacking energy: -261.586 Base-Backbone interact. energy: -2.434 local terms energy: -299.528764 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -70.482 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1122.972266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.972266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.172266 (E_RNA) where: Base-Base interactions energy: -662.362 where: short stacking energy: -279.025 Base-Backbone interact. energy: 1.032 local terms energy: -279.842700 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1036.699515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.699515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.899515 (E_RNA) where: Base-Base interactions energy: -568.833 where: short stacking energy: -209.123 Base-Backbone interact. energy: -2.776 local terms energy: -274.290182 where: bonds (distance) C4'-P energy: -72.858 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1020.285558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.285558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.285558 (E_RNA) where: Base-Base interactions energy: -572.974 where: short stacking energy: -217.193 Base-Backbone interact. energy: -0.693 local terms energy: -257.618845 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1377.866460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.866460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.266460 (E_RNA) where: Base-Base interactions energy: -803.202 where: short stacking energy: -334.126 Base-Backbone interact. energy: -2.628 local terms energy: -379.435702 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -81.292 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -103.357 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1356.381521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.381521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.581521 (E_RNA) where: Base-Base interactions energy: -803.976 where: short stacking energy: -345.111 Base-Backbone interact. energy: 0.456 local terms energy: -362.061336 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1356.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.755001 (E_RNA) where: Base-Base interactions energy: -802.004 where: short stacking energy: -324.067 Base-Backbone interact. energy: -1.736 local terms energy: -360.014183 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -80.715 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -94.971 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1246.472516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.472516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.272516 (E_RNA) where: Base-Base interactions energy: -737.935 where: short stacking energy: -304.309 Base-Backbone interact. energy: 5.633 local terms energy: -326.970096 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -84.116 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1232.396426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.396426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.196426 (E_RNA) where: Base-Base interactions energy: -722.993 where: short stacking energy: -306.869 Base-Backbone interact. energy: 2.856 local terms energy: -325.059887 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -84.894 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1245.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.212798 (E_RNA) where: Base-Base interactions energy: -737.378 where: short stacking energy: -300.032 Base-Backbone interact. energy: -1.330 local terms energy: -315.504689 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -87.614 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1156.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.006379 (E_RNA) where: Base-Base interactions energy: -664.451 where: short stacking energy: -260.666 Base-Backbone interact. energy: 1.043 local terms energy: -303.598541 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1058.270193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.270193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.470193 (E_RNA) where: Base-Base interactions energy: -594.934 where: short stacking energy: -231.557 Base-Backbone interact. energy: -0.258 local terms energy: -272.277592 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1044.773474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.773474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.573474 (E_RNA) where: Base-Base interactions energy: -590.235 where: short stacking energy: -229.687 Base-Backbone interact. energy: -1.476 local terms energy: -265.861743 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -973.229765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.229765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.429765 (E_RNA) where: Base-Base interactions energy: -536.436 where: short stacking energy: -205.006 Base-Backbone interact. energy: 2.591 local terms energy: -248.584967 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1379.203235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.203235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.603235 (E_RNA) where: Base-Base interactions energy: -823.723 where: short stacking energy: -350.529 Base-Backbone interact. energy: -0.786 local terms energy: -362.094367 where: bonds (distance) C4'-P energy: -67.125 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1337.068643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.068643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.068643 (E_RNA) where: Base-Base interactions energy: -796.075 where: short stacking energy: -349.209 Base-Backbone interact. energy: -0.984 local terms energy: -351.009637 where: bonds (distance) C4'-P energy: -62.867 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -97.521 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1337.131101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.131101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.731101 (E_RNA) where: Base-Base interactions energy: -788.461 where: short stacking energy: -329.252 Base-Backbone interact. energy: -1.599 local terms energy: -352.670821 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -94.699 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1248.465449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.465449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.265449 (E_RNA) where: Base-Base interactions energy: -724.581 where: short stacking energy: -294.356 Base-Backbone interact. energy: -0.431 local terms energy: -336.253568 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -76.581 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1206.094066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.094066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.494066 (E_RNA) where: Base-Base interactions energy: -693.222 where: short stacking energy: -279.929 Base-Backbone interact. energy: -1.868 local terms energy: -318.403835 where: bonds (distance) C4'-P energy: -61.605 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1184.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.448859 (E_RNA) where: Base-Base interactions energy: -703.487 where: short stacking energy: -286.648 Base-Backbone interact. energy: -0.324 local terms energy: -287.637939 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1173.533857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.533857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.133857 (E_RNA) where: Base-Base interactions energy: -686.577 where: short stacking energy: -289.556 Base-Backbone interact. energy: 1.174 local terms energy: -293.731602 where: bonds (distance) C4'-P energy: -69.333 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1050.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.459186 (E_RNA) where: Base-Base interactions energy: -579.045 where: short stacking energy: -228.262 Base-Backbone interact. energy: -1.478 local terms energy: -278.935671 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1025.813813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.813813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.213813 (E_RNA) where: Base-Base interactions energy: -593.299 where: short stacking energy: -229.866 Base-Backbone interact. energy: 2.377 local terms energy: -251.292010 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1004.444539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.444539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.844539 (E_RNA) where: Base-Base interactions energy: -550.920 where: short stacking energy: -194.824 Base-Backbone interact. energy: -1.577 local terms energy: -259.347526 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1375.620951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.620951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.220951 (E_RNA) where: Base-Base interactions energy: -802.377 where: short stacking energy: -340.288 Base-Backbone interact. energy: -1.409 local terms energy: -377.435058 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -105.340 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1350.371957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.371957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.971957 (E_RNA) where: Base-Base interactions energy: -789.509 where: short stacking energy: -333.068 Base-Backbone interact. energy: -0.698 local terms energy: -365.765710 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -93.593 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1314.401783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.401783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.801783 (E_RNA) where: Base-Base interactions energy: -778.357 where: short stacking energy: -337.768 Base-Backbone interact. energy: 0.113 local terms energy: -343.558118 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1250.053808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.053808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.453808 (E_RNA) where: Base-Base interactions energy: -733.484 where: short stacking energy: -321.623 Base-Backbone interact. energy: 0.819 local terms energy: -333.788625 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -92.608 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1196.657082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.657082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.657082 (E_RNA) where: Base-Base interactions energy: -698.532 where: short stacking energy: -298.544 Base-Backbone interact. energy: -1.580 local terms energy: -307.544711 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1169.171970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.171970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.371970 (E_RNA) where: Base-Base interactions energy: -662.009 where: short stacking energy: -263.917 Base-Backbone interact. energy: -0.807 local terms energy: -315.555116 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -79.188 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1123.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.702268 (E_RNA) where: Base-Base interactions energy: -642.832 where: short stacking energy: -256.450 Base-Backbone interact. energy: -3.351 local terms energy: -286.519049 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1042.171992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.171992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.571992 (E_RNA) where: Base-Base interactions energy: -584.227 where: short stacking energy: -226.872 Base-Backbone interact. energy: 1.940 local terms energy: -267.285169 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1019.134449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.134449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.334449 (E_RNA) where: Base-Base interactions energy: -569.952 where: short stacking energy: -226.087 Base-Backbone interact. energy: 0.631 local terms energy: -259.013424 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -998.645462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.645462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.845462 (E_RNA) where: Base-Base interactions energy: -562.388 where: short stacking energy: -211.251 Base-Backbone interact. energy: -1.587 local terms energy: -243.871235 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1353.066682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.066682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.466682 (E_RNA) where: Base-Base interactions energy: -791.940 where: short stacking energy: -338.101 Base-Backbone interact. energy: -1.171 local terms energy: -367.355524 where: bonds (distance) C4'-P energy: -63.372 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -81.831 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -101.708 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1343.482015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.482015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.082015 (E_RNA) where: Base-Base interactions energy: -781.742 where: short stacking energy: -320.520 Base-Backbone interact. energy: -2.016 local terms energy: -365.324830 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -57.614 tors. eta vs tors. theta energy: -108.002 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1297.641695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.641695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.241695 (E_RNA) where: Base-Base interactions energy: -778.779 where: short stacking energy: -325.423 Base-Backbone interact. energy: -0.059 local terms energy: -324.402879 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -70.592 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -91.429 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1261.995151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.995151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.595151 (E_RNA) where: Base-Base interactions energy: -744.995 where: short stacking energy: -309.174 Base-Backbone interact. energy: 0.296 local terms energy: -331.895815 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -84.809 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1192.302582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.302582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.502582 (E_RNA) where: Base-Base interactions energy: -689.000 where: short stacking energy: -280.443 Base-Backbone interact. energy: -2.474 local terms energy: -310.028637 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1185.278543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.278543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.878543 (E_RNA) where: Base-Base interactions energy: -689.958 where: short stacking energy: -294.605 Base-Backbone interact. energy: -0.101 local terms energy: -309.819294 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1105.862214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.862214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.662214 (E_RNA) where: Base-Base interactions energy: -636.196 where: short stacking energy: -254.274 Base-Backbone interact. energy: 2.324 local terms energy: -284.790595 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1077.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.270925 (E_RNA) where: Base-Base interactions energy: -599.873 where: short stacking energy: -237.215 Base-Backbone interact. energy: 2.332 local terms energy: -288.730133 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -68.175 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1035.348463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.348463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.548463 (E_RNA) where: Base-Base interactions energy: -576.496 where: short stacking energy: -232.078 Base-Backbone interact. energy: 2.079 local terms energy: -270.131777 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -949.026419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.026419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.826419 (E_RNA) where: Base-Base interactions energy: -539.217 where: short stacking energy: -202.669 Base-Backbone interact. energy: -1.373 local terms energy: -230.236702 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1355.687245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.687245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.687245 (E_RNA) where: Base-Base interactions energy: -824.871 where: short stacking energy: -345.402 Base-Backbone interact. energy: -1.816 local terms energy: -339.999917 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -100.686 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1329.704041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.704041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.704041 (E_RNA) where: Base-Base interactions energy: -761.372 where: short stacking energy: -351.805 Base-Backbone interact. energy: -1.089 local terms energy: -378.243626 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -109.619 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1345.586586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.586586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.586586 (E_RNA) where: Base-Base interactions energy: -778.058 where: short stacking energy: -336.390 Base-Backbone interact. energy: 0.906 local terms energy: -379.434055 where: bonds (distance) C4'-P energy: -68.680 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -79.089 flat angles P-C4'-P energy: -57.026 tors. eta vs tors. theta energy: -95.576 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1263.333585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.333585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.533585 (E_RNA) where: Base-Base interactions energy: -753.688 where: short stacking energy: -318.392 Base-Backbone interact. energy: -0.479 local terms energy: -327.366428 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -95.153 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1220.794720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.794720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.594720 (E_RNA) where: Base-Base interactions energy: -707.141 where: short stacking energy: -294.586 Base-Backbone interact. energy: 0.872 local terms energy: -327.325669 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1178.114681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.114681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.914681 (E_RNA) where: Base-Base interactions energy: -689.711 where: short stacking energy: -282.896 Base-Backbone interact. energy: -1.259 local terms energy: -299.944426 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1110.876233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.876233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.276233 (E_RNA) where: Base-Base interactions energy: -643.489 where: short stacking energy: -266.980 Base-Backbone interact. energy: 2.350 local terms energy: -277.137050 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1035.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.009619 (E_RNA) where: Base-Base interactions energy: -577.242 where: short stacking energy: -218.586 Base-Backbone interact. energy: -0.887 local terms energy: -267.880542 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1034.649386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.649386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.649386 (E_RNA) where: Base-Base interactions energy: -589.434 where: short stacking energy: -226.330 Base-Backbone interact. energy: -1.116 local terms energy: -255.099918 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -918.303697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.303697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.103697 (E_RNA) where: Base-Base interactions energy: -485.833 where: short stacking energy: -182.492 Base-Backbone interact. energy: -1.788 local terms energy: -243.482672 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1373.836074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.836074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.436074 (E_RNA) where: Base-Base interactions energy: -818.461 where: short stacking energy: -343.626 Base-Backbone interact. energy: 3.867 local terms energy: -364.841981 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1320.849525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.849525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.449525 (E_RNA) where: Base-Base interactions energy: -782.258 where: short stacking energy: -345.345 Base-Backbone interact. energy: 6.208 local terms energy: -350.399076 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -96.169 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1295.759670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.759670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.359670 (E_RNA) where: Base-Base interactions energy: -748.331 where: short stacking energy: -297.047 Base-Backbone interact. energy: -2.071 local terms energy: -350.957858 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -91.512 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1272.983530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.983530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.583530 (E_RNA) where: Base-Base interactions energy: -749.758 where: short stacking energy: -316.916 Base-Backbone interact. energy: -3.139 local terms energy: -334.685639 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -89.704 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1225.901306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.901306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.901306 (E_RNA) where: Base-Base interactions energy: -706.130 where: short stacking energy: -295.904 Base-Backbone interact. energy: -1.236 local terms energy: -329.535747 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1190.975391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.975391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.175391 (E_RNA) where: Base-Base interactions energy: -695.722 where: short stacking energy: -283.320 Base-Backbone interact. energy: 0.685 local terms energy: -305.138999 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -82.518 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1139.736495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.736495 (E_RNA) where: Base-Base interactions energy: -660.338 where: short stacking energy: -273.699 Base-Backbone interact. energy: -1.885 local terms energy: -288.512790 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1050.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.028361 (E_RNA) where: Base-Base interactions energy: -589.003 where: short stacking energy: -221.389 Base-Backbone interact. energy: -2.996 local terms energy: -266.029540 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1040.509709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.509709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.509709 (E_RNA) where: Base-Base interactions energy: -587.676 where: short stacking energy: -232.789 Base-Backbone interact. energy: -0.918 local terms energy: -262.916214 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -973.877721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.877721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.477721 (E_RNA) where: Base-Base interactions energy: -542.097 where: short stacking energy: -212.665 Base-Backbone interact. energy: -0.466 local terms energy: -245.914505 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1360.916349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.916349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.116349 (E_RNA) where: Base-Base interactions energy: -810.693 where: short stacking energy: -350.456 Base-Backbone interact. energy: -1.435 local terms energy: -357.988343 where: bonds (distance) C4'-P energy: -68.856 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -96.372 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1344.067982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.067982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.267982 (E_RNA) where: Base-Base interactions energy: -790.609 where: short stacking energy: -327.471 Base-Backbone interact. energy: -1.052 local terms energy: -361.607625 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -97.778 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1314.733428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.733428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.733428 (E_RNA) where: Base-Base interactions energy: -760.033 where: short stacking energy: -322.684 Base-Backbone interact. energy: -0.237 local terms energy: -365.463352 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -79.611 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -95.694 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1268.317548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.317548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.717548 (E_RNA) where: Base-Base interactions energy: -757.351 where: short stacking energy: -306.586 Base-Backbone interact. energy: -1.598 local terms energy: -325.769159 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -85.105 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1211.028213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.028213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.628213 (E_RNA) where: Base-Base interactions energy: -717.229 where: short stacking energy: -301.825 Base-Backbone interact. energy: -1.620 local terms energy: -306.779488 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -86.987 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1208.179460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.179460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.379460 (E_RNA) where: Base-Base interactions energy: -699.909 where: short stacking energy: -296.678 Base-Backbone interact. energy: -1.112 local terms energy: -316.358332 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1130.964501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.964501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.364501 (E_RNA) where: Base-Base interactions energy: -657.731 where: short stacking energy: -261.985 Base-Backbone interact. energy: 1.027 local terms energy: -290.660673 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1069.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.903803 (E_RNA) where: Base-Base interactions energy: -614.062 where: short stacking energy: -228.181 Base-Backbone interact. energy: -2.635 local terms energy: -267.206753 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1019.606419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.606419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.806419 (E_RNA) where: Base-Base interactions energy: -569.241 where: short stacking energy: -233.697 Base-Backbone interact. energy: -0.483 local terms energy: -259.083060 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -966.983376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.983376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.583376 (E_RNA) where: Base-Base interactions energy: -531.436 where: short stacking energy: -207.564 Base-Backbone interact. energy: 1.344 local terms energy: -251.492171 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1348.296187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.296187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.896187 (E_RNA) where: Base-Base interactions energy: -791.632 where: short stacking energy: -340.663 Base-Backbone interact. energy: -0.971 local terms energy: -361.293424 where: bonds (distance) C4'-P energy: -69.311 bonds (distance) P-C4' energy: -72.859 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1360.196192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.196192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.196192 (E_RNA) where: Base-Base interactions energy: -819.900 where: short stacking energy: -337.803 Base-Backbone interact. energy: -1.913 local terms energy: -349.383014 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -99.783 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1294.045311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.045311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.445311 (E_RNA) where: Base-Base interactions energy: -753.200 where: short stacking energy: -313.016 Base-Backbone interact. energy: -3.327 local terms energy: -353.918779 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1270.359466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.359466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.359466 (E_RNA) where: Base-Base interactions energy: -752.506 where: short stacking energy: -305.609 Base-Backbone interact. energy: 0.437 local terms energy: -329.290517 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -55.739 tors. eta vs tors. theta energy: -92.211 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1233.695919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.695919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.695919 (E_RNA) where: Base-Base interactions energy: -721.065 where: short stacking energy: -288.392 Base-Backbone interact. energy: -0.319 local terms energy: -323.311818 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -89.378 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1166.262012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.262012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.262012 (E_RNA) where: Base-Base interactions energy: -679.731 where: short stacking energy: -261.734 Base-Backbone interact. energy: 4.686 local terms energy: -302.217003 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1132.057116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.057116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.057116 (E_RNA) where: Base-Base interactions energy: -646.057 where: short stacking energy: -263.631 Base-Backbone interact. energy: -1.696 local terms energy: -295.303316 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1080.247689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.247689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.047689 (E_RNA) where: Base-Base interactions energy: -611.996 where: short stacking energy: -242.752 Base-Backbone interact. energy: 0.996 local terms energy: -282.047387 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1046.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.044441 (E_RNA) where: Base-Base interactions energy: -585.471 where: short stacking energy: -227.940 Base-Backbone interact. energy: -1.326 local terms energy: -270.247223 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -979.646750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.646750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.846750 (E_RNA) where: Base-Base interactions energy: -548.812 where: short stacking energy: -197.774 Base-Backbone interact. energy: 1.582 local terms energy: -241.616237 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1355.991004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.591004 (E_RNA) where: Base-Base interactions energy: -798.867 where: short stacking energy: -337.170 Base-Backbone interact. energy: -1.853 local terms energy: -360.871010 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -74.684 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1346.245833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.245833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.445833 (E_RNA) where: Base-Base interactions energy: -787.074 where: short stacking energy: -329.974 Base-Backbone interact. energy: -2.254 local terms energy: -366.117828 where: bonds (distance) C4'-P energy: -73.933 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -72.851 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1292.293446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.293446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.093446 (E_RNA) where: Base-Base interactions energy: -778.577 where: short stacking energy: -336.945 Base-Backbone interact. energy: -1.410 local terms energy: -325.106827 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1233.712553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.712553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.312553 (E_RNA) where: Base-Base interactions energy: -722.981 where: short stacking energy: -289.363 Base-Backbone interact. energy: -1.163 local terms energy: -315.169199 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -82.692 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1208.962230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.962230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.962230 (E_RNA) where: Base-Base interactions energy: -740.157 where: short stacking energy: -312.516 Base-Backbone interact. energy: -0.156 local terms energy: -279.648652 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -82.703 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1196.055061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.055061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.455061 (E_RNA) where: Base-Base interactions energy: -692.049 where: short stacking energy: -282.079 Base-Backbone interact. energy: -2.036 local terms energy: -309.369702 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1113.872236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.872236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.472236 (E_RNA) where: Base-Base interactions energy: -657.705 where: short stacking energy: -261.453 Base-Backbone interact. energy: 1.216 local terms energy: -271.983596 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1068.045818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.045818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.645818 (E_RNA) where: Base-Base interactions energy: -598.748 where: short stacking energy: -242.136 Base-Backbone interact. energy: 0.689 local terms energy: -284.586634 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1007.154307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.954307 (E_RNA) where: Base-Base interactions energy: -536.935 where: short stacking energy: -210.304 Base-Backbone interact. energy: 0.856 local terms energy: -283.875248 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -948.828447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.828447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.428447 (E_RNA) where: Base-Base interactions energy: -522.421 where: short stacking energy: -185.615 Base-Backbone interact. energy: -1.011 local terms energy: -230.996389 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1360.846859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.846859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.446859 (E_RNA) where: Base-Base interactions energy: -818.930 where: short stacking energy: -320.938 Base-Backbone interact. energy: -2.291 local terms energy: -345.226139 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -66.768 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -93.865 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1343.050307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.050307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.450307 (E_RNA) where: Base-Base interactions energy: -792.813 where: short stacking energy: -339.532 Base-Backbone interact. energy: -0.749 local terms energy: -356.887723 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -66.609 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1272.647928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.647928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.447928 (E_RNA) where: Base-Base interactions energy: -762.834 where: short stacking energy: -329.226 Base-Backbone interact. energy: -2.917 local terms energy: -319.696754 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -90.257 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1238.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.726358 (E_RNA) where: Base-Base interactions energy: -718.607 where: short stacking energy: -291.951 Base-Backbone interact. energy: -1.041 local terms energy: -324.078162 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -65.753 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -85.578 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1220.940344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.940344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.540344 (E_RNA) where: Base-Base interactions energy: -705.587 where: short stacking energy: -305.661 Base-Backbone interact. energy: -1.432 local terms energy: -319.521667 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -86.160 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1197.660527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.660527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.260527 (E_RNA) where: Base-Base interactions energy: -653.824 where: short stacking energy: -275.239 Base-Backbone interact. energy: -0.564 local terms energy: -348.872334 where: bonds (distance) C4'-P energy: -78.508 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1136.114762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.114762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.314762 (E_RNA) where: Base-Base interactions energy: -641.845 where: short stacking energy: -278.823 Base-Backbone interact. energy: -0.603 local terms energy: -302.867227 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1029.573470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.573470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.773470 (E_RNA) where: Base-Base interactions energy: -574.267 where: short stacking energy: -207.560 Base-Backbone interact. energy: -1.341 local terms energy: -263.166138 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1030.681015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.681015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.881015 (E_RNA) where: Base-Base interactions energy: -570.225 where: short stacking energy: -222.475 Base-Backbone interact. energy: 0.260 local terms energy: -269.916238 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -944.668984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.668984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.068984 (E_RNA) where: Base-Base interactions energy: -518.133 where: short stacking energy: -193.661 Base-Backbone interact. energy: 3.808 local terms energy: -246.744435 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1364.889216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.889216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.289216 (E_RNA) where: Base-Base interactions energy: -807.761 where: short stacking energy: -336.850 Base-Backbone interact. energy: -2.450 local terms energy: -362.078265 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -105.413 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1331.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.362818 (E_RNA) where: Base-Base interactions energy: -760.610 where: short stacking energy: -330.352 Base-Backbone interact. energy: -0.953 local terms energy: -377.800098 where: bonds (distance) C4'-P energy: -70.641 bonds (distance) P-C4' energy: -77.013 flat angles C4'-P-C4' energy: -81.723 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1285.593731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.593731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.193731 (E_RNA) where: Base-Base interactions energy: -765.691 where: short stacking energy: -326.907 Base-Backbone interact. energy: -2.522 local terms energy: -331.980475 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -74.728 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1254.936549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.936549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.136549 (E_RNA) where: Base-Base interactions energy: -723.739 where: short stacking energy: -301.910 Base-Backbone interact. energy: 0.081 local terms energy: -340.478399 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -74.170 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -88.392 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1209.814388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.814388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.014388 (E_RNA) where: Base-Base interactions energy: -707.150 where: short stacking energy: -301.334 Base-Backbone interact. energy: 3.944 local terms energy: -315.808604 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1189.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.003055 (E_RNA) where: Base-Base interactions energy: -693.494 where: short stacking energy: -281.293 Base-Backbone interact. energy: -1.025 local terms energy: -302.483563 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1135.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.610821 (E_RNA) where: Base-Base interactions energy: -654.352 where: short stacking energy: -267.741 Base-Backbone interact. energy: -0.928 local terms energy: -289.331131 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1108.759372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.759372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.159372 (E_RNA) where: Base-Base interactions energy: -636.789 where: short stacking energy: -263.286 Base-Backbone interact. energy: 0.217 local terms energy: -279.586894 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1036.832377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.832377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.232377 (E_RNA) where: Base-Base interactions energy: -588.185 where: short stacking energy: -221.627 Base-Backbone interact. energy: 3.263 local terms energy: -259.310409 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -927.556764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.556764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.556764 (E_RNA) where: Base-Base interactions energy: -523.091 where: short stacking energy: -195.959 Base-Backbone interact. energy: -1.699 local terms energy: -213.766184 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1389.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.638206 (E_RNA) where: Base-Base interactions energy: -822.008 where: short stacking energy: -351.687 Base-Backbone interact. energy: -1.471 local terms energy: -375.159122 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -58.896 tors. eta vs tors. theta energy: -110.599 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1360.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.475454 (E_RNA) where: Base-Base interactions energy: -798.592 where: short stacking energy: -332.368 Base-Backbone interact. energy: -1.941 local terms energy: -366.942626 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -80.871 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -95.998 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1261.127479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.127479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.727479 (E_RNA) where: Base-Base interactions energy: -731.765 where: short stacking energy: -293.293 Base-Backbone interact. energy: -0.823 local terms energy: -334.139580 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -77.613 flat angles P-C4'-P energy: -58.084 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1230.020630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.020630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.620630 (E_RNA) where: Base-Base interactions energy: -731.297 where: short stacking energy: -319.035 Base-Backbone interact. energy: -2.761 local terms energy: -310.562354 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1234.235618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.235618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.635618 (E_RNA) where: Base-Base interactions energy: -714.911 where: short stacking energy: -290.478 Base-Backbone interact. energy: -2.463 local terms energy: -324.261261 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -64.624 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -85.749 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1167.491169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.491169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.691169 (E_RNA) where: Base-Base interactions energy: -676.489 where: short stacking energy: -283.327 Base-Backbone interact. energy: 1.602 local terms energy: -301.804476 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1147.137199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.137199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.137199 (E_RNA) where: Base-Base interactions energy: -631.473 where: short stacking energy: -249.807 Base-Backbone interact. energy: -1.032 local terms energy: -325.631326 where: bonds (distance) C4'-P energy: -65.811 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1119.617713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.617713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.417713 (E_RNA) where: Base-Base interactions energy: -659.260 where: short stacking energy: -256.022 Base-Backbone interact. energy: 5.795 local terms energy: -278.952821 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1045.101305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.101305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.501305 (E_RNA) where: Base-Base interactions energy: -607.096 where: short stacking energy: -237.907 Base-Backbone interact. energy: -1.270 local terms energy: -244.134556 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -934.354542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.354542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.354542 (E_RNA) where: Base-Base interactions energy: -511.098 where: short stacking energy: -199.147 Base-Backbone interact. energy: -2.081 local terms energy: -241.175763 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1376.688087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.688087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.088087 (E_RNA) where: Base-Base interactions energy: -805.588 where: short stacking energy: -336.991 Base-Backbone interact. energy: -0.943 local terms energy: -377.556897 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -101.389 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1352.695920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.695920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.095920 (E_RNA) where: Base-Base interactions energy: -800.495 where: short stacking energy: -332.271 Base-Backbone interact. energy: -0.426 local terms energy: -359.175247 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -92.797 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1283.514972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.514972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.914972 (E_RNA) where: Base-Base interactions energy: -757.852 where: short stacking energy: -297.494 Base-Backbone interact. energy: 0.985 local terms energy: -334.048121 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1245.554840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.554840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.954840 (E_RNA) where: Base-Base interactions energy: -749.310 where: short stacking energy: -289.987 Base-Backbone interact. energy: -3.399 local terms energy: -300.246017 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1199.191514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.191514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.991514 (E_RNA) where: Base-Base interactions energy: -714.032 where: short stacking energy: -290.643 Base-Backbone interact. energy: -1.739 local terms energy: -296.220722 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -78.321 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1174.327049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.327049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.527049 (E_RNA) where: Base-Base interactions energy: -669.587 where: short stacking energy: -288.685 Base-Backbone interact. energy: -1.772 local terms energy: -312.167787 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1133.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.916412 (E_RNA) where: Base-Base interactions energy: -648.091 where: short stacking energy: -272.924 Base-Backbone interact. energy: 4.063 local terms energy: -300.888577 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -83.155 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1109.823580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.823580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.623580 (E_RNA) where: Base-Base interactions energy: -657.630 where: short stacking energy: -260.488 Base-Backbone interact. energy: 1.477 local terms energy: -266.470373 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1036.430461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.430461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.030461 (E_RNA) where: Base-Base interactions energy: -587.496 where: short stacking energy: -239.124 Base-Backbone interact. energy: 0.284 local terms energy: -254.818202 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -973.502630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.502630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.902630 (E_RNA) where: Base-Base interactions energy: -552.142 where: short stacking energy: -220.178 Base-Backbone interact. energy: -0.387 local terms energy: -237.373615 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1367.754041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.754041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.954041 (E_RNA) where: Base-Base interactions energy: -810.649 where: short stacking energy: -339.192 Base-Backbone interact. energy: -1.725 local terms energy: -364.580401 where: bonds (distance) C4'-P energy: -72.844 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -83.261 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -99.835 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1314.227949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.227949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.627949 (E_RNA) where: Base-Base interactions energy: -772.293 where: short stacking energy: -346.022 Base-Backbone interact. energy: -0.672 local terms energy: -348.662842 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -79.158 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -99.666 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1291.354521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.354521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.954521 (E_RNA) where: Base-Base interactions energy: -748.551 where: short stacking energy: -309.566 Base-Backbone interact. energy: 1.680 local terms energy: -359.083078 where: bonds (distance) C4'-P energy: -72.825 bonds (distance) P-C4' energy: -70.146 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1276.872903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.872903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.272903 (E_RNA) where: Base-Base interactions energy: -754.009 where: short stacking energy: -285.142 Base-Backbone interact. energy: -2.613 local terms energy: -327.650892 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -68.146 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1184.142092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.142092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.542092 (E_RNA) where: Base-Base interactions energy: -682.397 where: short stacking energy: -285.607 Base-Backbone interact. energy: -1.825 local terms energy: -316.320009 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1156.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.411059 (E_RNA) where: Base-Base interactions energy: -658.431 where: short stacking energy: -267.204 Base-Backbone interact. energy: -0.771 local terms energy: -306.209512 where: bonds (distance) C4'-P energy: -59.168 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1115.366287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.366287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.966287 (E_RNA) where: Base-Base interactions energy: -644.561 where: short stacking energy: -259.182 Base-Backbone interact. energy: -0.932 local terms energy: -275.473639 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1113.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.386033 (E_RNA) where: Base-Base interactions energy: -628.288 where: short stacking energy: -272.302 Base-Backbone interact. energy: -1.591 local terms energy: -298.506992 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -84.542 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1032.776291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.776291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.176291 (E_RNA) where: Base-Base interactions energy: -590.965 where: short stacking energy: -240.268 Base-Backbone interact. energy: -0.519 local terms energy: -248.692314 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -944.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.801451 (E_RNA) where: Base-Base interactions energy: -522.493 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.620 local terms energy: -235.689018 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1364.035358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.035358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.435358 (E_RNA) where: Base-Base interactions energy: -823.492 where: short stacking energy: -342.939 Base-Backbone interact. energy: -2.840 local terms energy: -345.104059 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -77.972 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1323.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.004429 (E_RNA) where: Base-Base interactions energy: -772.989 where: short stacking energy: -332.460 Base-Backbone interact. energy: -1.217 local terms energy: -354.799272 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -77.377 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -98.915 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1281.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.489621 (E_RNA) where: Base-Base interactions energy: -753.280 where: short stacking energy: -315.988 Base-Backbone interact. energy: 1.501 local terms energy: -336.710258 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -91.147 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1264.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.691210 (E_RNA) where: Base-Base interactions energy: -750.930 where: short stacking energy: -293.637 Base-Backbone interact. energy: -2.687 local terms energy: -318.073979 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1213.465210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.465210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.865210 (E_RNA) where: Base-Base interactions energy: -713.880 where: short stacking energy: -289.234 Base-Backbone interact. energy: -0.638 local terms energy: -306.347611 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1208.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.156922 (E_RNA) where: Base-Base interactions energy: -696.155 where: short stacking energy: -295.559 Base-Backbone interact. energy: -1.612 local terms energy: -318.389716 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1123.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.116285 (E_RNA) where: Base-Base interactions energy: -655.990 where: short stacking energy: -254.446 Base-Backbone interact. energy: -0.774 local terms energy: -276.352188 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1100.142048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.142048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.542048 (E_RNA) where: Base-Base interactions energy: -627.879 where: short stacking energy: -263.344 Base-Backbone interact. energy: -2.387 local terms energy: -277.276388 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1047.453884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.453884 (E_RNA) where: Base-Base interactions energy: -604.016 where: short stacking energy: -240.004 Base-Backbone interact. energy: 1.873 local terms energy: -256.311037 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -989.284827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.284827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.684827 (E_RNA) where: Base-Base interactions energy: -543.642 where: short stacking energy: -207.674 Base-Backbone interact. energy: 0.259 local terms energy: -262.301373 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1344.507929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.507929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.107929 (E_RNA) where: Base-Base interactions energy: -789.518 where: short stacking energy: -352.049 Base-Backbone interact. energy: -1.929 local terms energy: -358.661511 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -108.566 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1361.001021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.001021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.001021 (E_RNA) where: Base-Base interactions energy: -810.087 where: short stacking energy: -340.149 Base-Backbone interact. energy: -2.202 local terms energy: -359.711976 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1300.896092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.896092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.296092 (E_RNA) where: Base-Base interactions energy: -743.537 where: short stacking energy: -322.437 Base-Backbone interact. energy: -1.999 local terms energy: -362.760119 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -79.191 flat angles C4'-P-C4' energy: -71.811 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1221.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.527080 (E_RNA) where: Base-Base interactions energy: -727.863 where: short stacking energy: -281.370 Base-Backbone interact. energy: 0.588 local terms energy: -303.251756 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -68.602 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1223.552799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.552799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.352799 (E_RNA) where: Base-Base interactions energy: -717.540 where: short stacking energy: -304.923 Base-Backbone interact. energy: -1.727 local terms energy: -317.085743 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1168.358741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.358741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.558741 (E_RNA) where: Base-Base interactions energy: -679.975 where: short stacking energy: -275.122 Base-Backbone interact. energy: -1.316 local terms energy: -296.267979 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1143.396874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.396874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.996874 (E_RNA) where: Base-Base interactions energy: -666.680 where: short stacking energy: -289.956 Base-Backbone interact. energy: 1.046 local terms energy: -283.363318 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1094.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.989898 (E_RNA) where: Base-Base interactions energy: -626.049 where: short stacking energy: -245.663 Base-Backbone interact. energy: 1.365 local terms energy: -277.305184 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1077.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.117429 (E_RNA) where: Base-Base interactions energy: -610.312 where: short stacking energy: -254.841 Base-Backbone interact. energy: 1.139 local terms energy: -277.944137 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -960.069778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.069778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.869778 (E_RNA) where: Base-Base interactions energy: -545.894 where: short stacking energy: -197.215 Base-Backbone interact. energy: -0.755 local terms energy: -226.220594 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1342.403093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.403093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.003093 (E_RNA) where: Base-Base interactions energy: -781.268 where: short stacking energy: -335.442 Base-Backbone interact. energy: 0.752 local terms energy: -367.487496 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -77.024 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -106.712 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1295.480972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.480972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.880972 (E_RNA) where: Base-Base interactions energy: -742.505 where: short stacking energy: -319.394 Base-Backbone interact. energy: -1.302 local terms energy: -359.074726 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1304.854675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.854675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.454675 (E_RNA) where: Base-Base interactions energy: -769.433 where: short stacking energy: -333.759 Base-Backbone interact. energy: -0.799 local terms energy: -340.222145 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1248.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.753938 (E_RNA) where: Base-Base interactions energy: -728.899 where: short stacking energy: -301.014 Base-Backbone interact. energy: -0.731 local terms energy: -328.123690 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -74.096 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1181.964060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.964060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.964060 (E_RNA) where: Base-Base interactions energy: -695.355 where: short stacking energy: -274.427 Base-Backbone interact. energy: 5.169 local terms energy: -302.778274 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1144.783022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.783022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.183022 (E_RNA) where: Base-Base interactions energy: -666.585 where: short stacking energy: -280.234 Base-Backbone interact. energy: -0.879 local terms energy: -284.719863 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -83.536 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1173.363756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.763756 (E_RNA) where: Base-Base interactions energy: -677.523 where: short stacking energy: -270.578 Base-Backbone interact. energy: -0.776 local terms energy: -302.464436 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1065.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.053717 (E_RNA) where: Base-Base interactions energy: -618.982 where: short stacking energy: -247.874 Base-Backbone interact. energy: 0.983 local terms energy: -269.054548 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1024.913107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.913107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.113107 (E_RNA) where: Base-Base interactions energy: -581.279 where: short stacking energy: -225.586 Base-Backbone interact. energy: 2.567 local terms energy: -255.401335 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -958.743077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.743077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.143077 (E_RNA) where: Base-Base interactions energy: -520.562 where: short stacking energy: -204.255 Base-Backbone interact. energy: 0.038 local terms energy: -254.618672 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1354.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.455327 (E_RNA) where: Base-Base interactions energy: -788.520 where: short stacking energy: -336.340 Base-Backbone interact. energy: -0.804 local terms energy: -371.130352 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -77.514 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -104.658 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1332.981627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.981627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.581627 (E_RNA) where: Base-Base interactions energy: -793.391 where: short stacking energy: -325.825 Base-Backbone interact. energy: 1.800 local terms energy: -346.990179 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -72.185 flat angles C4'-P-C4' energy: -82.792 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -81.467 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1302.302435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.302435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.702435 (E_RNA) where: Base-Base interactions energy: -745.450 where: short stacking energy: -309.885 Base-Backbone interact. energy: -1.187 local terms energy: -363.066089 where: bonds (distance) C4'-P energy: -78.559 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1248.212967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.212967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.812967 (E_RNA) where: Base-Base interactions energy: -725.493 where: short stacking energy: -305.444 Base-Backbone interact. energy: -0.287 local terms energy: -328.033330 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -68.139 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1190.743110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.743110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.543110 (E_RNA) where: Base-Base interactions energy: -680.628 where: short stacking energy: -281.008 Base-Backbone interact. energy: -1.586 local terms energy: -321.328582 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1162.809098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.809098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.409098 (E_RNA) where: Base-Base interactions energy: -670.400 where: short stacking energy: -282.517 Base-Backbone interact. energy: 2.464 local terms energy: -309.473038 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1126.570803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.570803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.370803 (E_RNA) where: Base-Base interactions energy: -646.005 where: short stacking energy: -257.922 Base-Backbone interact. energy: -2.524 local terms energy: -290.842599 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1054.418395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.418395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.018395 (E_RNA) where: Base-Base interactions energy: -614.209 where: short stacking energy: -246.113 Base-Backbone interact. energy: 7.798 local terms energy: -262.607459 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1041.428083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.428083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.028083 (E_RNA) where: Base-Base interactions energy: -591.117 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.607 local terms energy: -255.304576 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -989.047942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.047942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.047942 (E_RNA) where: Base-Base interactions energy: -565.496 where: short stacking energy: -231.928 Base-Backbone interact. energy: 0.292 local terms energy: -243.844371 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1380.022628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.022628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.222628 (E_RNA) where: Base-Base interactions energy: -821.501 where: short stacking energy: -318.806 Base-Backbone interact. energy: 0.461 local terms energy: -368.182972 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -74.225 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1346.280842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.280842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.480842 (E_RNA) where: Base-Base interactions energy: -795.881 where: short stacking energy: -338.946 Base-Backbone interact. energy: 0.799 local terms energy: -360.398591 where: bonds (distance) C4'-P energy: -68.884 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1318.519836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.519836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.119836 (E_RNA) where: Base-Base interactions energy: -787.016 where: short stacking energy: -317.446 Base-Backbone interact. energy: -1.532 local terms energy: -335.571591 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -90.854 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1226.615618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.015618 (E_RNA) where: Base-Base interactions energy: -712.101 where: short stacking energy: -322.787 Base-Backbone interact. energy: -1.020 local terms energy: -320.894240 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1181.543190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.543190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.143190 (E_RNA) where: Base-Base interactions energy: -677.629 where: short stacking energy: -270.283 Base-Backbone interact. energy: -1.603 local terms energy: -316.911039 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1142.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.029352 (E_RNA) where: Base-Base interactions energy: -652.572 where: short stacking energy: -275.306 Base-Backbone interact. energy: -0.570 local terms energy: -296.887074 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1155.512863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.512863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.712863 (E_RNA) where: Base-Base interactions energy: -664.166 where: short stacking energy: -283.731 Base-Backbone interact. energy: -1.212 local terms energy: -308.335675 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1066.089180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.089180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.689180 (E_RNA) where: Base-Base interactions energy: -600.992 where: short stacking energy: -247.934 Base-Backbone interact. energy: -0.568 local terms energy: -279.128996 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -60.660 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1028.923399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.923399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.923399 (E_RNA) where: Base-Base interactions energy: -573.171 where: short stacking energy: -236.180 Base-Backbone interact. energy: -0.313 local terms energy: -266.439717 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1036.352136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.352136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.152136 (E_RNA) where: Base-Base interactions energy: -566.068 where: short stacking energy: -230.549 Base-Backbone interact. energy: -1.704 local terms energy: -281.380279 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1369.180158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.180158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.580158 (E_RNA) where: Base-Base interactions energy: -806.658 where: short stacking energy: -328.317 Base-Backbone interact. energy: -1.645 local terms energy: -368.277893 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -74.583 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -100.909 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1339.028551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.028551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.428551 (E_RNA) where: Base-Base interactions energy: -781.745 where: short stacking energy: -340.501 Base-Backbone interact. energy: 0.410 local terms energy: -365.093217 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -76.738 flat angles P-C4'-P energy: -54.797 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1276.633803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.633803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.233803 (E_RNA) where: Base-Base interactions energy: -749.806 where: short stacking energy: -309.339 Base-Backbone interact. energy: -0.144 local terms energy: -332.283711 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -85.177 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1286.506825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.506825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.906825 (E_RNA) where: Base-Base interactions energy: -767.110 where: short stacking energy: -319.912 Base-Backbone interact. energy: -2.078 local terms energy: -324.718536 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -89.815 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1156.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.375582 (E_RNA) where: Base-Base interactions energy: -666.750 where: short stacking energy: -269.073 Base-Backbone interact. energy: -1.110 local terms energy: -303.515386 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1105.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.763951 (E_RNA) where: Base-Base interactions energy: -609.286 where: short stacking energy: -241.010 Base-Backbone interact. energy: 0.944 local terms energy: -306.421118 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1137.491095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.491095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.491095 (E_RNA) where: Base-Base interactions energy: -656.229 where: short stacking energy: -273.854 Base-Backbone interact. energy: -1.718 local terms energy: -290.543841 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1087.479751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.479751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.679751 (E_RNA) where: Base-Base interactions energy: -591.825 where: short stacking energy: -235.866 Base-Backbone interact. energy: -1.812 local terms energy: -303.042757 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1026.548579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.548579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.748579 (E_RNA) where: Base-Base interactions energy: -567.117 where: short stacking energy: -208.131 Base-Backbone interact. energy: -1.290 local terms energy: -267.342335 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -960.117980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.117980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.117980 (E_RNA) where: Base-Base interactions energy: -551.983 where: short stacking energy: -219.301 Base-Backbone interact. energy: -2.541 local terms energy: -225.593872 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1368.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.982411 (E_RNA) where: Base-Base interactions energy: -795.483 where: short stacking energy: -332.190 Base-Backbone interact. energy: -1.821 local terms energy: -380.678400 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -76.944 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -101.095 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1353.399156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.399156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.999156 (E_RNA) where: Base-Base interactions energy: -782.495 where: short stacking energy: -328.612 Base-Backbone interact. energy: -0.560 local terms energy: -375.944654 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -101.101 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1272.860206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.860206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.260206 (E_RNA) where: Base-Base interactions energy: -740.809 where: short stacking energy: -306.934 Base-Backbone interact. energy: -1.631 local terms energy: -337.821083 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -85.352 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1280.968952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.968952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.368952 (E_RNA) where: Base-Base interactions energy: -741.143 where: short stacking energy: -306.727 Base-Backbone interact. energy: 0.628 local terms energy: -347.854507 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -60.810 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -99.118 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1177.200776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.200776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.800776 (E_RNA) where: Base-Base interactions energy: -658.666 where: short stacking energy: -266.731 Base-Backbone interact. energy: -1.635 local terms energy: -331.499701 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -55.155 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1152.745423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.745423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.945423 (E_RNA) where: Base-Base interactions energy: -687.679 where: short stacking energy: -275.289 Base-Backbone interact. energy: -1.481 local terms energy: -272.785284 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1110.456034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.456034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.656034 (E_RNA) where: Base-Base interactions energy: -644.748 where: short stacking energy: -256.027 Base-Backbone interact. energy: -0.922 local terms energy: -273.985579 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1023.226925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.226925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.426925 (E_RNA) where: Base-Base interactions energy: -561.178 where: short stacking energy: -232.309 Base-Backbone interact. energy: -2.606 local terms energy: -277.642685 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1036.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.035845 (E_RNA) where: Base-Base interactions energy: -576.030 where: short stacking energy: -231.505 Base-Backbone interact. energy: -1.142 local terms energy: -268.863697 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -948.118226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.118226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.118226 (E_RNA) where: Base-Base interactions energy: -536.869 where: short stacking energy: -200.854 Base-Backbone interact. energy: 2.703 local terms energy: -233.952150 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1396.282738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.282738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.682738 (E_RNA) where: Base-Base interactions energy: -832.630 where: short stacking energy: -333.323 Base-Backbone interact. energy: -1.788 local terms energy: -369.264601 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -95.238 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1336.052636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.052636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.252636 (E_RNA) where: Base-Base interactions energy: -789.064 where: short stacking energy: -348.001 Base-Backbone interact. energy: -0.119 local terms energy: -356.069122 where: bonds (distance) C4'-P energy: -65.686 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -98.948 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1301.822503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.822503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.022503 (E_RNA) where: Base-Base interactions energy: -778.345 where: short stacking energy: -325.939 Base-Backbone interact. energy: -0.618 local terms energy: -332.060039 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -95.650 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1246.758217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.758217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.758217 (E_RNA) where: Base-Base interactions energy: -726.792 where: short stacking energy: -303.559 Base-Backbone interact. energy: -0.627 local terms energy: -330.339853 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1223.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.451578 (E_RNA) where: Base-Base interactions energy: -697.160 where: short stacking energy: -296.695 Base-Backbone interact. energy: -0.723 local terms energy: -336.568826 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1210.306391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.306391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.106391 (E_RNA) where: Base-Base interactions energy: -708.373 where: short stacking energy: -287.785 Base-Backbone interact. energy: -0.881 local terms energy: -313.852134 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -65.030 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1093.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.347683 (E_RNA) where: Base-Base interactions energy: -617.287 where: short stacking energy: -238.037 Base-Backbone interact. energy: -0.882 local terms energy: -283.178619 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1041.117672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.117672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.317672 (E_RNA) where: Base-Base interactions energy: -576.504 where: short stacking energy: -226.936 Base-Backbone interact. energy: -0.235 local terms energy: -273.578871 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1006.098627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.098627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.298627 (E_RNA) where: Base-Base interactions energy: -568.583 where: short stacking energy: -225.357 Base-Backbone interact. energy: -2.456 local terms energy: -253.259317 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1016.101518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.101518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.301518 (E_RNA) where: Base-Base interactions energy: -552.801 where: short stacking energy: -212.844 Base-Backbone interact. energy: 0.473 local terms energy: -272.973630 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1395.242859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.242859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.642859 (E_RNA) where: Base-Base interactions energy: -849.190 where: short stacking energy: -350.949 Base-Backbone interact. energy: -1.242 local terms energy: -352.211116 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -101.495 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1331.119219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.119219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.719219 (E_RNA) where: Base-Base interactions energy: -776.168 where: short stacking energy: -331.689 Base-Backbone interact. energy: 0.486 local terms energy: -361.037160 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -99.646 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1307.997940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.397940 (E_RNA) where: Base-Base interactions energy: -758.168 where: short stacking energy: -326.879 Base-Backbone interact. energy: 3.357 local terms energy: -360.587084 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -103.158 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1271.969600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.969600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.169600 (E_RNA) where: Base-Base interactions energy: -749.026 where: short stacking energy: -317.658 Base-Backbone interact. energy: -0.053 local terms energy: -332.091427 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1174.831466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.831466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.431466 (E_RNA) where: Base-Base interactions energy: -688.174 where: short stacking energy: -292.827 Base-Backbone interact. energy: 0.704 local terms energy: -292.961622 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1188.714397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.714397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.314397 (E_RNA) where: Base-Base interactions energy: -694.420 where: short stacking energy: -275.306 Base-Backbone interact. energy: -3.973 local terms energy: -295.920699 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1082.050616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.050616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.450616 (E_RNA) where: Base-Base interactions energy: -616.380 where: short stacking energy: -262.402 Base-Backbone interact. energy: -0.669 local terms energy: -272.401168 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1072.303431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.303431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.703431 (E_RNA) where: Base-Base interactions energy: -605.394 where: short stacking energy: -244.249 Base-Backbone interact. energy: -0.265 local terms energy: -274.044933 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1023.306511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.306511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.506511 (E_RNA) where: Base-Base interactions energy: -590.895 where: short stacking energy: -238.641 Base-Backbone interact. energy: -0.400 local terms energy: -250.211027 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1008.953805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.953805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.753805 (E_RNA) where: Base-Base interactions energy: -561.474 where: short stacking energy: -217.751 Base-Backbone interact. energy: -0.492 local terms energy: -259.788001 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1382.869050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.869050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.069050 (E_RNA) where: Base-Base interactions energy: -839.620 where: short stacking energy: -338.462 Base-Backbone interact. energy: -2.116 local terms energy: -350.333676 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -98.362 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1365.816059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.816059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.216059 (E_RNA) where: Base-Base interactions energy: -816.718 where: short stacking energy: -350.515 Base-Backbone interact. energy: -1.846 local terms energy: -354.652823 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -91.775 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1321.604832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.604832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.804832 (E_RNA) where: Base-Base interactions energy: -781.139 where: short stacking energy: -331.998 Base-Backbone interact. energy: -0.986 local terms energy: -348.680276 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -96.610 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1265.374259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.374259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.374259 (E_RNA) where: Base-Base interactions energy: -742.961 where: short stacking energy: -301.988 Base-Backbone interact. energy: 0.849 local terms energy: -334.262426 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -90.500 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1214.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.931388 (E_RNA) where: Base-Base interactions energy: -730.576 where: short stacking energy: -297.358 Base-Backbone interact. energy: -0.763 local terms energy: -292.592281 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1192.859464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.859464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.659464 (E_RNA) where: Base-Base interactions energy: -697.417 where: short stacking energy: -278.483 Base-Backbone interact. energy: -1.055 local terms energy: -307.187750 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1130.607831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.607831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.407831 (E_RNA) where: Base-Base interactions energy: -641.763 where: short stacking energy: -264.758 Base-Backbone interact. energy: -3.052 local terms energy: -298.592571 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -69.982 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1050.703433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.703433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.303433 (E_RNA) where: Base-Base interactions energy: -611.519 where: short stacking energy: -244.846 Base-Backbone interact. energy: -1.233 local terms energy: -243.550674 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1055.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.152159 (E_RNA) where: Base-Base interactions energy: -609.637 where: short stacking energy: -230.884 Base-Backbone interact. energy: 3.137 local terms energy: -259.651922 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1043.320811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.320811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.120811 (E_RNA) where: Base-Base interactions energy: -574.619 where: short stacking energy: -220.596 Base-Backbone interact. energy: -0.625 local terms energy: -280.876541 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1389.390102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.990102 (E_RNA) where: Base-Base interactions energy: -829.375 where: short stacking energy: -334.643 Base-Backbone interact. energy: -2.138 local terms energy: -363.477610 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -103.141 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1355.462031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.462031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.862031 (E_RNA) where: Base-Base interactions energy: -811.903 where: short stacking energy: -343.509 Base-Backbone interact. energy: -0.466 local terms energy: -350.492959 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1316.367992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.367992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.367992 (E_RNA) where: Base-Base interactions energy: -774.526 where: short stacking energy: -320.944 Base-Backbone interact. energy: 2.226 local terms energy: -355.067955 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -53.177 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1294.810904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.810904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.810904 (E_RNA) where: Base-Base interactions energy: -772.119 where: short stacking energy: -323.023 Base-Backbone interact. energy: -0.617 local terms energy: -333.074784 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -95.449 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1244.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.828058 (E_RNA) where: Base-Base interactions energy: -725.512 where: short stacking energy: -292.291 Base-Backbone interact. energy: 0.497 local terms energy: -324.813184 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1195.655788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.255788 (E_RNA) where: Base-Base interactions energy: -701.109 where: short stacking energy: -291.384 Base-Backbone interact. energy: -1.300 local terms energy: -298.846959 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -88.571 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1110.809180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.809180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.209180 (E_RNA) where: Base-Base interactions energy: -635.988 where: short stacking energy: -256.553 Base-Backbone interact. energy: -1.438 local terms energy: -280.783536 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1081.177970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.177970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.177970 (E_RNA) where: Base-Base interactions energy: -611.111 where: short stacking energy: -240.373 Base-Backbone interact. energy: -5.013 local terms energy: -276.053467 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1008.199319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.199319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.599319 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -228.208 Base-Backbone interact. energy: -1.433 local terms energy: -244.686854 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1042.767444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.767444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.767444 (E_RNA) where: Base-Base interactions energy: -605.537 where: short stacking energy: -244.609 Base-Backbone interact. energy: -0.944 local terms energy: -247.286803 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1368.498334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.498334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.898334 (E_RNA) where: Base-Base interactions energy: -810.629 where: short stacking energy: -310.797 Base-Backbone interact. energy: -1.540 local terms energy: -363.730223 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -70.750 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -99.999 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1331.962000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.962000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.362000 (E_RNA) where: Base-Base interactions energy: -805.592 where: short stacking energy: -347.176 Base-Backbone interact. energy: 0.476 local terms energy: -334.246093 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -98.010 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1320.967177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.967177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.167177 (E_RNA) where: Base-Base interactions energy: -775.778 where: short stacking energy: -328.644 Base-Backbone interact. energy: -1.724 local terms energy: -352.665515 where: bonds (distance) C4'-P energy: -60.487 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -103.834 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1286.001263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.401264 (E_RNA) where: Base-Base interactions energy: -750.763 where: short stacking energy: -306.702 Base-Backbone interact. energy: -2.617 local terms energy: -340.020906 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -70.726 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -91.774 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1227.312990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.112990 (E_RNA) where: Base-Base interactions energy: -722.854 where: short stacking energy: -291.017 Base-Backbone interact. energy: -2.960 local terms energy: -314.299140 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -88.900 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1167.310782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.310782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.510782 (E_RNA) where: Base-Base interactions energy: -663.703 where: short stacking energy: -289.522 Base-Backbone interact. energy: 4.504 local terms energy: -317.312548 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1117.377651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.377651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.577651 (E_RNA) where: Base-Base interactions energy: -634.724 where: short stacking energy: -240.096 Base-Backbone interact. energy: 1.020 local terms energy: -292.873456 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1066.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.858147 (E_RNA) where: Base-Base interactions energy: -605.621 where: short stacking energy: -239.277 Base-Backbone interact. energy: 0.257 local terms energy: -266.494882 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1017.098888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.098888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.298888 (E_RNA) where: Base-Base interactions energy: -576.785 where: short stacking energy: -210.827 Base-Backbone interact. energy: -3.209 local terms energy: -246.304704 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1006.560350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.560350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.360350 (E_RNA) where: Base-Base interactions energy: -560.186 where: short stacking energy: -220.953 Base-Backbone interact. energy: -0.852 local terms energy: -258.322980 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1375.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.147761 (E_RNA) where: Base-Base interactions energy: -800.319 where: short stacking energy: -330.777 Base-Backbone interact. energy: -0.897 local terms energy: -381.931311 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -67.246 flat angles C4'-P-C4' energy: -81.722 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -104.850 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1348.513099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.513099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.913099 (E_RNA) where: Base-Base interactions energy: -795.189 where: short stacking energy: -328.337 Base-Backbone interact. energy: -1.806 local terms energy: -358.918352 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -55.300 tors. eta vs tors. theta energy: -98.873 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1309.120288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.120288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.720288 (E_RNA) where: Base-Base interactions energy: -772.885 where: short stacking energy: -330.700 Base-Backbone interact. energy: 3.079 local terms energy: -344.914110 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -93.671 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1258.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.957548 (E_RNA) where: Base-Base interactions energy: -753.143 where: short stacking energy: -318.115 Base-Backbone interact. energy: -0.216 local terms energy: -312.599104 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1219.619935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.619935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.019935 (E_RNA) where: Base-Base interactions energy: -698.474 where: short stacking energy: -289.981 Base-Backbone interact. energy: -0.698 local terms energy: -327.848535 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1181.960082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.960082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.760082 (E_RNA) where: Base-Base interactions energy: -668.816 where: short stacking energy: -281.640 Base-Backbone interact. energy: -2.664 local terms energy: -323.280753 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1096.580130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.580130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.380130 (E_RNA) where: Base-Base interactions energy: -612.939 where: short stacking energy: -245.541 Base-Backbone interact. energy: -2.184 local terms energy: -303.257143 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1047.199891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.599891 (E_RNA) where: Base-Base interactions energy: -588.024 where: short stacking energy: -219.722 Base-Backbone interact. energy: -3.928 local terms energy: -262.647331 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1018.021286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.021286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.421286 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -226.421 Base-Backbone interact. energy: 1.978 local terms energy: -231.144287 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -995.900499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.900499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.900499 (E_RNA) where: Base-Base interactions energy: -556.040 where: short stacking energy: -218.264 Base-Backbone interact. energy: -0.601 local terms energy: -250.258973 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1373.295630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.295630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.695630 (E_RNA) where: Base-Base interactions energy: -825.611 where: short stacking energy: -340.613 Base-Backbone interact. energy: -2.711 local terms energy: -352.373202 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -96.797 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1338.235227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.235227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.835227 (E_RNA) where: Base-Base interactions energy: -787.261 where: short stacking energy: -334.676 Base-Backbone interact. energy: -1.086 local terms energy: -355.488158 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -101.708 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1322.529883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.529883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.129883 (E_RNA) where: Base-Base interactions energy: -770.394 where: short stacking energy: -330.357 Base-Backbone interact. energy: -0.195 local terms energy: -357.540564 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -50.584 tors. eta vs tors. theta energy: -97.380 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1266.335221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.335221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.535221 (E_RNA) where: Base-Base interactions energy: -729.275 where: short stacking energy: -316.445 Base-Backbone interact. energy: -1.759 local terms energy: -344.501011 where: bonds (distance) C4'-P energy: -59.976 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1177.226433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.226433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.626433 (E_RNA) where: Base-Base interactions energy: -685.739 where: short stacking energy: -269.615 Base-Backbone interact. energy: 2.880 local terms energy: -301.767874 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1147.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.688532 (E_RNA) where: Base-Base interactions energy: -651.662 where: short stacking energy: -275.551 Base-Backbone interact. energy: -1.242 local terms energy: -303.784194 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1077.118023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.118023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.718023 (E_RNA) where: Base-Base interactions energy: -614.226 where: short stacking energy: -248.699 Base-Backbone interact. energy: -0.996 local terms energy: -276.496505 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1058.783859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.783859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.783859 (E_RNA) where: Base-Base interactions energy: -571.523 where: short stacking energy: -240.222 Base-Backbone interact. energy: 0.987 local terms energy: -299.247963 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1023.763894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.763894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.563894 (E_RNA) where: Base-Base interactions energy: -598.436 where: short stacking energy: -229.478 Base-Backbone interact. energy: -0.558 local terms energy: -237.570301 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -978.665484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.665484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.265484 (E_RNA) where: Base-Base interactions energy: -540.189 where: short stacking energy: -196.121 Base-Backbone interact. energy: -1.915 local terms energy: -251.161649 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1368.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.898836 (E_RNA) where: Base-Base interactions energy: -814.653 where: short stacking energy: -340.982 Base-Backbone interact. energy: -1.895 local terms energy: -357.350904 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -74.121 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -99.625 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1359.299378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.299378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.899378 (E_RNA) where: Base-Base interactions energy: -810.080 where: short stacking energy: -329.124 Base-Backbone interact. energy: -0.846 local terms energy: -353.973509 where: bonds (distance) C4'-P energy: -65.650 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -98.402 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1313.929388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.929388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.329388 (E_RNA) where: Base-Base interactions energy: -779.945 where: short stacking energy: -340.231 Base-Backbone interact. energy: -2.064 local terms energy: -339.320705 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -94.355 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1280.495672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.495672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.695672 (E_RNA) where: Base-Base interactions energy: -738.413 where: short stacking energy: -301.516 Base-Backbone interact. energy: -0.357 local terms energy: -350.925570 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -92.970 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1229.362885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.362885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.362885 (E_RNA) where: Base-Base interactions energy: -732.367 where: short stacking energy: -295.994 Base-Backbone interact. energy: -1.342 local terms energy: -306.653404 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1120.693844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.693844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.493844 (E_RNA) where: Base-Base interactions energy: -641.263 where: short stacking energy: -267.922 Base-Backbone interact. energy: 0.122 local terms energy: -292.353375 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -71.947 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1074.237259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.237259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.637259 (E_RNA) where: Base-Base interactions energy: -580.916 where: short stacking energy: -234.917 Base-Backbone interact. energy: -0.692 local terms energy: -300.029990 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -67.108 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1058.166024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.166024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.966024 (E_RNA) where: Base-Base interactions energy: -595.440 where: short stacking energy: -234.785 Base-Backbone interact. energy: -0.491 local terms energy: -275.034307 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1018.648129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.648129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.648129 (E_RNA) where: Base-Base interactions energy: -587.102 where: short stacking energy: -230.546 Base-Backbone interact. energy: -1.759 local terms energy: -258.787656 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1003.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.274229 (E_RNA) where: Base-Base interactions energy: -573.717 where: short stacking energy: -218.868 Base-Backbone interact. energy: -0.013 local terms energy: -246.544699 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1381.388903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.388903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.788903 (E_RNA) where: Base-Base interactions energy: -827.727 where: short stacking energy: -321.767 Base-Backbone interact. energy: -1.597 local terms energy: -359.464187 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -67.974 flat angles C4'-P-C4' energy: -76.492 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -100.872 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1316.585630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.585630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.785630 (E_RNA) where: Base-Base interactions energy: -778.143 where: short stacking energy: -325.202 Base-Backbone interact. energy: 0.012 local terms energy: -347.654916 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -91.770 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1290.291574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.291574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.891574 (E_RNA) where: Base-Base interactions energy: -772.866 where: short stacking energy: -325.513 Base-Backbone interact. energy: -0.902 local terms energy: -322.123713 where: bonds (distance) C4'-P energy: -64.547 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1306.519581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.519581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.919581 (E_RNA) where: Base-Base interactions energy: -762.133 where: short stacking energy: -315.468 Base-Backbone interact. energy: -1.858 local terms energy: -349.927862 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -73.565 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -98.247 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1265.833084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.833084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.433084 (E_RNA) where: Base-Base interactions energy: -759.574 where: short stacking energy: -314.882 Base-Backbone interact. energy: -1.795 local terms energy: -310.064565 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1166.452292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.452292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.452292 (E_RNA) where: Base-Base interactions energy: -658.644 where: short stacking energy: -283.611 Base-Backbone interact. energy: -2.325 local terms energy: -316.483593 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -80.623 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1100.282576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.282576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.482576 (E_RNA) where: Base-Base interactions energy: -614.585 where: short stacking energy: -246.301 Base-Backbone interact. energy: 0.034 local terms energy: -294.931249 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1073.702498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.702498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.102498 (E_RNA) where: Base-Base interactions energy: -591.970 where: short stacking energy: -243.629 Base-Backbone interact. energy: 0.277 local terms energy: -289.409943 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1039.840925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.840925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.840925 (E_RNA) where: Base-Base interactions energy: -601.268 where: short stacking energy: -235.496 Base-Backbone interact. energy: -1.247 local terms energy: -257.325912 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -984.234104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.234104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.434104 (E_RNA) where: Base-Base interactions energy: -580.635 where: short stacking energy: -224.960 Base-Backbone interact. energy: 1.601 local terms energy: -214.399981 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1372.006681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.006681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.206681 (E_RNA) where: Base-Base interactions energy: -842.328 where: short stacking energy: -338.704 Base-Backbone interact. energy: -1.591 local terms energy: -337.287415 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -101.073 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1335.431011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.431011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.031011 (E_RNA) where: Base-Base interactions energy: -788.602 where: short stacking energy: -350.791 Base-Backbone interact. energy: 3.548 local terms energy: -355.977093 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -98.691 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1307.601006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.201006 (E_RNA) where: Base-Base interactions energy: -761.895 where: short stacking energy: -302.336 Base-Backbone interact. energy: -2.627 local terms energy: -348.678929 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -56.463 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1253.311045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.311045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.711045 (E_RNA) where: Base-Base interactions energy: -739.748 where: short stacking energy: -306.440 Base-Backbone interact. energy: -0.296 local terms energy: -320.667437 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -90.816 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1260.502961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.502961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.102961 (E_RNA) where: Base-Base interactions energy: -728.922 where: short stacking energy: -282.647 Base-Backbone interact. energy: -0.756 local terms energy: -336.424559 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1155.550967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.550967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.550967 (E_RNA) where: Base-Base interactions energy: -653.797 where: short stacking energy: -271.639 Base-Backbone interact. energy: 2.093 local terms energy: -314.846722 where: bonds (distance) C4'-P energy: -73.863 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1118.964470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.964470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.764470 (E_RNA) where: Base-Base interactions energy: -648.067 where: short stacking energy: -250.760 Base-Backbone interact. energy: 0.258 local terms energy: -283.955833 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -66.364 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1111.261911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.261911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.061911 (E_RNA) where: Base-Base interactions energy: -633.362 where: short stacking energy: -261.179 Base-Backbone interact. energy: 0.984 local terms energy: -291.683668 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -63.924 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1051.108768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.108768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.508768 (E_RNA) where: Base-Base interactions energy: -604.385 where: short stacking energy: -238.915 Base-Backbone interact. energy: -1.531 local terms energy: -252.592587 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -952.844124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.844124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.044124 (E_RNA) where: Base-Base interactions energy: -547.851 where: short stacking energy: -205.139 Base-Backbone interact. energy: 0.675 local terms energy: -232.868629 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1374.868419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.868419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.068419 (E_RNA) where: Base-Base interactions energy: -815.432 where: short stacking energy: -359.124 Base-Backbone interact. energy: -3.166 local terms energy: -365.470224 where: bonds (distance) C4'-P energy: -62.674 bonds (distance) P-C4' energy: -78.940 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -97.342 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1376.777727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.777727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.377727 (E_RNA) where: Base-Base interactions energy: -822.355 where: short stacking energy: -352.588 Base-Backbone interact. energy: -1.915 local terms energy: -358.107665 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -101.238 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1307.596574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.596574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.196574 (E_RNA) where: Base-Base interactions energy: -771.224 where: short stacking energy: -311.705 Base-Backbone interact. energy: -1.759 local terms energy: -340.213208 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -94.166 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1275.631696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.631696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.031696 (E_RNA) where: Base-Base interactions energy: -733.217 where: short stacking energy: -311.412 Base-Backbone interact. energy: -0.667 local terms energy: -349.146829 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -94.686 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1224.629189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.629189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.029189 (E_RNA) where: Base-Base interactions energy: -699.233 where: short stacking energy: -296.232 Base-Backbone interact. energy: -0.833 local terms energy: -331.962603 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1133.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.102093 (E_RNA) where: Base-Base interactions energy: -640.628 where: short stacking energy: -239.972 Base-Backbone interact. energy: -1.468 local terms energy: -301.006773 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1106.854952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.854952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.654952 (E_RNA) where: Base-Base interactions energy: -641.098 where: short stacking energy: -252.493 Base-Backbone interact. energy: -2.578 local terms energy: -275.979371 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1064.985498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.985498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.385498 (E_RNA) where: Base-Base interactions energy: -619.498 where: short stacking energy: -238.334 Base-Backbone interact. energy: 0.896 local terms energy: -253.783974 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1001.506673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.506673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.106673 (E_RNA) where: Base-Base interactions energy: -580.052 where: short stacking energy: -214.437 Base-Backbone interact. energy: 2.955 local terms energy: -239.009763 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1028.320340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.720340 (E_RNA) where: Base-Base interactions energy: -561.394 where: short stacking energy: -234.070 Base-Backbone interact. energy: -0.095 local terms energy: -274.231106 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1375.702389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.102389 (E_RNA) where: Base-Base interactions energy: -815.325 where: short stacking energy: -356.422 Base-Backbone interact. energy: -2.817 local terms energy: -364.960761 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -106.451 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1313.640834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.640834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.240834 (E_RNA) where: Base-Base interactions energy: -786.815 where: short stacking energy: -324.771 Base-Backbone interact. energy: -1.755 local terms energy: -330.671341 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -75.151 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -98.652 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1323.064340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.064340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.664340 (E_RNA) where: Base-Base interactions energy: -784.560 where: short stacking energy: -331.895 Base-Backbone interact. energy: -1.495 local terms energy: -342.609176 where: bonds (distance) C4'-P energy: -68.470 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -77.038 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -97.814 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1270.916013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.916013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.116013 (E_RNA) where: Base-Base interactions energy: -743.479 where: short stacking energy: -301.746 Base-Backbone interact. energy: -1.205 local terms energy: -335.431462 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -92.085 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1225.673937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.673937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.873937 (E_RNA) where: Base-Base interactions energy: -721.416 where: short stacking energy: -286.741 Base-Backbone interact. energy: 0.077 local terms energy: -313.534821 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -82.090 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1134.491295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.491295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.691295 (E_RNA) where: Base-Base interactions energy: -641.527 where: short stacking energy: -251.889 Base-Backbone interact. energy: -0.096 local terms energy: -302.068280 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1111.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.448227 (E_RNA) where: Base-Base interactions energy: -648.434 where: short stacking energy: -258.765 Base-Backbone interact. energy: -1.129 local terms energy: -274.885619 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1028.235009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.235009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.435009 (E_RNA) where: Base-Base interactions energy: -572.574 where: short stacking energy: -235.521 Base-Backbone interact. energy: -0.155 local terms energy: -264.705644 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1019.166925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.166925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.966925 (E_RNA) where: Base-Base interactions energy: -574.848 where: short stacking energy: -211.385 Base-Backbone interact. energy: -0.006 local terms energy: -257.113047 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1019.047347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.047347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.847347 (E_RNA) where: Base-Base interactions energy: -561.902 where: short stacking energy: -240.785 Base-Backbone interact. energy: -1.210 local terms energy: -268.735706 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1352.772813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.772813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.372813 (E_RNA) where: Base-Base interactions energy: -784.589 where: short stacking energy: -341.451 Base-Backbone interact. energy: -1.605 local terms energy: -372.179019 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -55.433 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1312.630917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.630917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.030917 (E_RNA) where: Base-Base interactions energy: -761.578 where: short stacking energy: -319.109 Base-Backbone interact. energy: -1.162 local terms energy: -357.291532 where: bonds (distance) C4'-P energy: -68.197 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -94.090 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1334.347074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.347074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.947074 (E_RNA) where: Base-Base interactions energy: -778.095 where: short stacking energy: -323.493 Base-Backbone interact. energy: -1.810 local terms energy: -360.041554 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -74.316 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -100.398 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1279.930544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.930544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.930544 (E_RNA) where: Base-Base interactions energy: -740.378 where: short stacking energy: -317.437 Base-Backbone interact. energy: -1.714 local terms energy: -348.838104 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -72.912 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -100.732 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1216.315123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.315123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.315123 (E_RNA) where: Base-Base interactions energy: -697.872 where: short stacking energy: -303.567 Base-Backbone interact. energy: -1.344 local terms energy: -328.098628 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -88.241 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1194.996707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.996707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.196707 (E_RNA) where: Base-Base interactions energy: -699.052 where: short stacking energy: -288.200 Base-Backbone interact. energy: -1.637 local terms energy: -303.507886 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -86.052 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1107.128739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.128739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.328739 (E_RNA) where: Base-Base interactions energy: -630.296 where: short stacking energy: -236.666 Base-Backbone interact. energy: 2.728 local terms energy: -288.760522 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -74.163 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1049.774212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.774212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.174212 (E_RNA) where: Base-Base interactions energy: -589.057 where: short stacking energy: -245.774 Base-Backbone interact. energy: -0.638 local terms energy: -276.479103 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -54.898 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1061.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.799389 (E_RNA) where: Base-Base interactions energy: -598.675 where: short stacking energy: -215.488 Base-Backbone interact. energy: -1.470 local terms energy: -279.654782 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1001.141143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.141143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.541143 (E_RNA) where: Base-Base interactions energy: -559.650 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.014 local terms energy: -257.877377 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1364.429902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.429902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.629902 (E_RNA) where: Base-Base interactions energy: -811.185 where: short stacking energy: -355.507 Base-Backbone interact. energy: -1.366 local terms energy: -361.079392 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -98.988 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1317.830845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.830845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.230845 (E_RNA) where: Base-Base interactions energy: -779.915 where: short stacking energy: -325.262 Base-Backbone interact. energy: -1.243 local terms energy: -344.073452 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1286.593915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.593915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.793915 (E_RNA) where: Base-Base interactions energy: -752.332 where: short stacking energy: -305.366 Base-Backbone interact. energy: -0.631 local terms energy: -342.830777 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -92.006 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1264.628373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.628373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.028373 (E_RNA) where: Base-Base interactions energy: -734.573 where: short stacking energy: -321.745 Base-Backbone interact. energy: -1.545 local terms energy: -344.909712 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -101.771 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1229.874205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.874205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.074205 (E_RNA) where: Base-Base interactions energy: -718.437 where: short stacking energy: -293.942 Base-Backbone interact. energy: -1.460 local terms energy: -319.177337 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -87.314 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1206.807095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.807095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.607095 (E_RNA) where: Base-Base interactions energy: -706.506 where: short stacking energy: -299.288 Base-Backbone interact. energy: -0.793 local terms energy: -312.307960 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -79.372 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1105.543005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.543005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.943005 (E_RNA) where: Base-Base interactions energy: -651.415 where: short stacking energy: -250.659 Base-Backbone interact. energy: -0.150 local terms energy: -261.378290 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1093.555730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.555730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.955730 (E_RNA) where: Base-Base interactions energy: -618.347 where: short stacking energy: -252.789 Base-Backbone interact. energy: -2.010 local terms energy: -280.598858 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1033.658606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.658606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.458606 (E_RNA) where: Base-Base interactions energy: -561.102 where: short stacking energy: -233.346 Base-Backbone interact. energy: -1.767 local terms energy: -283.589207 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -975.982518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.982518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.982518 (E_RNA) where: Base-Base interactions energy: -551.415 where: short stacking energy: -218.720 Base-Backbone interact. energy: -2.707 local terms energy: -232.861183 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1353.157563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.157563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.557563 (E_RNA) where: Base-Base interactions energy: -789.806 where: short stacking energy: -337.667 Base-Backbone interact. energy: -0.828 local terms energy: -369.923209 where: bonds (distance) C4'-P energy: -70.071 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -103.407 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1312.666936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.666936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.866936 (E_RNA) where: Base-Base interactions energy: -788.712 where: short stacking energy: -328.851 Base-Backbone interact. energy: -0.704 local terms energy: -332.450248 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1306.089706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.089706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.689706 (E_RNA) where: Base-Base interactions energy: -766.264 where: short stacking energy: -327.375 Base-Backbone interact. energy: 2.114 local terms energy: -347.539223 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -103.986 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1264.335592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.335592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.535592 (E_RNA) where: Base-Base interactions energy: -745.871 where: short stacking energy: -311.104 Base-Backbone interact. energy: 0.903 local terms energy: -328.567439 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -83.646 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1214.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.297356 (E_RNA) where: Base-Base interactions energy: -702.302 where: short stacking energy: -297.770 Base-Backbone interact. energy: -2.620 local terms energy: -318.375624 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -89.645 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1209.031381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.031381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.431381 (E_RNA) where: Base-Base interactions energy: -704.602 where: short stacking energy: -294.208 Base-Backbone interact. energy: -2.138 local terms energy: -309.691305 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -83.491 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1096.528219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.528219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.528219 (E_RNA) where: Base-Base interactions energy: -621.307 where: short stacking energy: -252.596 Base-Backbone interact. energy: -2.223 local terms energy: -283.998300 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1080.996984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.996984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.396984 (E_RNA) where: Base-Base interactions energy: -632.261 where: short stacking energy: -245.566 Base-Backbone interact. energy: 4.280 local terms energy: -269.416679 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1033.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.069709 (E_RNA) where: Base-Base interactions energy: -589.065 where: short stacking energy: -223.952 Base-Backbone interact. energy: -1.676 local terms energy: -255.328721 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -999.298851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.298851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.498851 (E_RNA) where: Base-Base interactions energy: -565.432 where: short stacking energy: -209.327 Base-Backbone interact. energy: -1.213 local terms energy: -241.853709 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1370.558516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.558516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.758516 (E_RNA) where: Base-Base interactions energy: -799.348 where: short stacking energy: -339.375 Base-Backbone interact. energy: -2.222 local terms energy: -378.188712 where: bonds (distance) C4'-P energy: -68.793 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -103.619 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1344.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.589986 (E_RNA) where: Base-Base interactions energy: -809.692 where: short stacking energy: -332.083 Base-Backbone interact. energy: -0.395 local terms energy: -340.503665 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -96.934 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1286.068591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.068591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.468591 (E_RNA) where: Base-Base interactions energy: -748.038 where: short stacking energy: -324.107 Base-Backbone interact. energy: 0.307 local terms energy: -345.736834 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -97.979 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1260.188682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.188682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.388682 (E_RNA) where: Base-Base interactions energy: -734.869 where: short stacking energy: -311.548 Base-Backbone interact. energy: -1.513 local terms energy: -333.005800 where: bonds (distance) C4'-P energy: -61.492 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -91.668 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1240.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.150045 (E_RNA) where: Base-Base interactions energy: -705.179 where: short stacking energy: -291.915 Base-Backbone interact. energy: -1.825 local terms energy: -344.146574 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -87.575 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1176.247345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.247345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.647345 (E_RNA) where: Base-Base interactions energy: -687.138 where: short stacking energy: -277.096 Base-Backbone interact. energy: -0.866 local terms energy: -304.643734 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1134.062545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.062545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.062545 (E_RNA) where: Base-Base interactions energy: -658.672 where: short stacking energy: -275.522 Base-Backbone interact. energy: -0.507 local terms energy: -285.883818 where: bonds (distance) C4'-P energy: -63.722 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1076.074940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.074940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.274940 (E_RNA) where: Base-Base interactions energy: -610.575 where: short stacking energy: -252.098 Base-Backbone interact. energy: -1.022 local terms energy: -273.677808 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -71.984 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1056.093254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.093254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.293254 (E_RNA) where: Base-Base interactions energy: -606.071 where: short stacking energy: -239.078 Base-Backbone interact. energy: -0.866 local terms energy: -267.356469 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1004.881461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.881461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.081461 (E_RNA) where: Base-Base interactions energy: -570.958 where: short stacking energy: -229.389 Base-Backbone interact. energy: -1.170 local terms energy: -250.953599 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1385.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.607863 (E_RNA) where: Base-Base interactions energy: -835.212 where: short stacking energy: -364.953 Base-Backbone interact. energy: 1.359 local terms energy: -356.755048 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1351.686250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.686250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.686250 (E_RNA) where: Base-Base interactions energy: -801.115 where: short stacking energy: -345.266 Base-Backbone interact. energy: -0.682 local terms energy: -360.888929 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -79.528 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -94.627 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1281.170660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.170660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.570660 (E_RNA) where: Base-Base interactions energy: -742.178 where: short stacking energy: -309.760 Base-Backbone interact. energy: -0.570 local terms energy: -345.822807 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -67.233 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -95.614 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1261.361029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.361029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.161029 (E_RNA) where: Base-Base interactions energy: -724.522 where: short stacking energy: -294.260 Base-Backbone interact. energy: 0.211 local terms energy: -349.849780 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -91.020 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1185.628620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.828620 (E_RNA) where: Base-Base interactions energy: -687.923 where: short stacking energy: -285.982 Base-Backbone interact. energy: -0.455 local terms energy: -315.450348 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -83.670 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1183.308315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.308315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.908315 (E_RNA) where: Base-Base interactions energy: -691.476 where: short stacking energy: -269.519 Base-Backbone interact. energy: -1.842 local terms energy: -295.591252 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1124.816332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.816332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.016332 (E_RNA) where: Base-Base interactions energy: -637.782 where: short stacking energy: -250.834 Base-Backbone interact. energy: -0.820 local terms energy: -295.414614 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1045.806095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.806095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.206095 (E_RNA) where: Base-Base interactions energy: -600.910 where: short stacking energy: -231.344 Base-Backbone interact. energy: -2.274 local terms energy: -250.021805 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1078.164262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.164262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.964262 (E_RNA) where: Base-Base interactions energy: -641.365 where: short stacking energy: -245.623 Base-Backbone interact. energy: 1.699 local terms energy: -251.298667 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1006.738763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.738763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.338763 (E_RNA) where: Base-Base interactions energy: -533.844 where: short stacking energy: -216.527 Base-Backbone interact. energy: -2.065 local terms energy: -285.429148 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -66.621 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1363.645522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.645522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.045522 (E_RNA) where: Base-Base interactions energy: -811.141 where: short stacking energy: -349.783 Base-Backbone interact. energy: 3.277 local terms energy: -363.181002 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -69.983 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -93.680 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1318.810828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.810828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.210828 (E_RNA) where: Base-Base interactions energy: -794.653 where: short stacking energy: -328.723 Base-Backbone interact. energy: -1.035 local terms energy: -330.523300 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -86.226 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1319.016186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.016186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.416186 (E_RNA) where: Base-Base interactions energy: -778.472 where: short stacking energy: -322.335 Base-Backbone interact. energy: 0.831 local terms energy: -348.774621 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -55.471 tors. eta vs tors. theta energy: -94.177 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1227.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.896285 (E_RNA) where: Base-Base interactions energy: -721.547 where: short stacking energy: -300.135 Base-Backbone interact. energy: -1.562 local terms energy: -311.786364 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1237.598088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.598088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.998088 (E_RNA) where: Base-Base interactions energy: -727.633 where: short stacking energy: -302.684 Base-Backbone interact. energy: -0.307 local terms energy: -317.058418 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1175.922959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.922959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.322959 (E_RNA) where: Base-Base interactions energy: -665.360 where: short stacking energy: -269.258 Base-Backbone interact. energy: -2.105 local terms energy: -315.858290 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1114.150093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.150093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.350093 (E_RNA) where: Base-Base interactions energy: -625.866 where: short stacking energy: -272.141 Base-Backbone interact. energy: -0.308 local terms energy: -297.175732 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1053.754522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.154522 (E_RNA) where: Base-Base interactions energy: -621.829 where: short stacking energy: -241.989 Base-Backbone interact. energy: -0.104 local terms energy: -239.221293 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1004.515375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.515375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.715375 (E_RNA) where: Base-Base interactions energy: -552.970 where: short stacking energy: -216.890 Base-Backbone interact. energy: -1.854 local terms energy: -258.891272 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1005.065365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.065365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.665365 (E_RNA) where: Base-Base interactions energy: -544.061 where: short stacking energy: -204.919 Base-Backbone interact. energy: -1.354 local terms energy: -274.250591 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1360.284790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.284790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.684790 (E_RNA) where: Base-Base interactions energy: -795.818 where: short stacking energy: -346.410 Base-Backbone interact. energy: -1.453 local terms energy: -370.413736 where: bonds (distance) C4'-P energy: -70.042 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -98.395 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1336.990142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.990142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.790142 (E_RNA) where: Base-Base interactions energy: -787.597 where: short stacking energy: -338.426 Base-Backbone interact. energy: -1.459 local terms energy: -360.734363 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -72.467 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -97.338 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1297.045170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.045170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.245170 (E_RNA) where: Base-Base interactions energy: -766.206 where: short stacking energy: -306.602 Base-Backbone interact. energy: -1.088 local terms energy: -338.950797 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -91.681 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1238.362829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.362829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.162829 (E_RNA) where: Base-Base interactions energy: -727.125 where: short stacking energy: -302.317 Base-Backbone interact. energy: -1.226 local terms energy: -322.811617 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1236.474193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.474193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.674193 (E_RNA) where: Base-Base interactions energy: -734.310 where: short stacking energy: -298.812 Base-Backbone interact. energy: -2.427 local terms energy: -308.937079 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -90.136 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1164.077779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.077779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.277779 (E_RNA) where: Base-Base interactions energy: -688.642 where: short stacking energy: -271.155 Base-Backbone interact. energy: 1.334 local terms energy: -285.970258 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1085.311464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.311464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.911464 (E_RNA) where: Base-Base interactions energy: -621.672 where: short stacking energy: -234.209 Base-Backbone interact. energy: 5.456 local terms energy: -283.695313 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1057.026854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.026854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226854 (E_RNA) where: Base-Base interactions energy: -577.957 where: short stacking energy: -232.301 Base-Backbone interact. energy: 0.209 local terms energy: -288.478474 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1017.949650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.949650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.149650 (E_RNA) where: Base-Base interactions energy: -599.875 where: short stacking energy: -215.738 Base-Backbone interact. energy: 3.052 local terms energy: -230.326539 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1005.589962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.589962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.389962 (E_RNA) where: Base-Base interactions energy: -546.499 where: short stacking energy: -212.758 Base-Backbone interact. energy: -0.763 local terms energy: -271.127599 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1373.652085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.652085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.852085 (E_RNA) where: Base-Base interactions energy: -814.101 where: short stacking energy: -350.390 Base-Backbone interact. energy: -0.024 local terms energy: -368.726598 where: bonds (distance) C4'-P energy: -68.344 bonds (distance) P-C4' energy: -77.146 flat angles C4'-P-C4' energy: -72.266 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -101.102 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1340.734585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.734585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.334585 (E_RNA) where: Base-Base interactions energy: -781.228 where: short stacking energy: -332.353 Base-Backbone interact. energy: -2.495 local terms energy: -362.612150 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -69.252 flat angles C4'-P-C4' energy: -78.424 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -101.630 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1301.953157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.953157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.553157 (E_RNA) where: Base-Base interactions energy: -752.192 where: short stacking energy: -313.471 Base-Backbone interact. energy: 0.538 local terms energy: -355.899602 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -71.588 flat angles C4'-P-C4' energy: -80.903 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -86.366 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1251.661760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.661760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.061760 (E_RNA) where: Base-Base interactions energy: -720.957 where: short stacking energy: -297.740 Base-Backbone interact. energy: -0.928 local terms energy: -337.176861 where: bonds (distance) C4'-P energy: -66.466 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1188.261556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.261556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.661556 (E_RNA) where: Base-Base interactions energy: -675.876 where: short stacking energy: -277.928 Base-Backbone interact. energy: -1.131 local terms energy: -318.655045 where: bonds (distance) C4'-P energy: -71.427 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -83.582 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1189.778594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.778594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.178594 (E_RNA) where: Base-Base interactions energy: -690.841 where: short stacking energy: -280.738 Base-Backbone interact. energy: -1.769 local terms energy: -304.567832 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1143.785673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.785673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.985673 (E_RNA) where: Base-Base interactions energy: -699.955 where: short stacking energy: -276.091 Base-Backbone interact. energy: -0.766 local terms energy: -261.264281 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1050.721474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.721474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.321474 (E_RNA) where: Base-Base interactions energy: -577.768 where: short stacking energy: -216.193 Base-Backbone interact. energy: -1.023 local terms energy: -277.530092 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1021.229311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.229311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.229311 (E_RNA) where: Base-Base interactions energy: -586.869 where: short stacking energy: -220.437 Base-Backbone interact. energy: 0.980 local terms energy: -246.339821 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1022.844897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.844897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.444897 (E_RNA) where: Base-Base interactions energy: -593.077 where: short stacking energy: -239.111 Base-Backbone interact. energy: -1.159 local terms energy: -234.208524 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1387.870729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.870729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.270729 (E_RNA) where: Base-Base interactions energy: -828.161 where: short stacking energy: -347.052 Base-Backbone interact. energy: -1.800 local terms energy: -365.309451 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -68.645 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -59.118 tors. eta vs tors. theta energy: -94.536 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1342.694914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.694914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.294914 (E_RNA) where: Base-Base interactions energy: -801.451 where: short stacking energy: -341.777 Base-Backbone interact. energy: -1.782 local terms energy: -345.061724 where: bonds (distance) C4'-P energy: -67.891 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -88.995 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1304.868437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.868437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.268437 (E_RNA) where: Base-Base interactions energy: -774.199 where: short stacking energy: -319.112 Base-Backbone interact. energy: -1.631 local terms energy: -336.438542 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -90.562 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1248.053593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.053593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.053593 (E_RNA) where: Base-Base interactions energy: -708.582 where: short stacking energy: -321.235 Base-Backbone interact. energy: -2.091 local terms energy: -348.380237 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -94.097 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1227.826190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.826190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.026190 (E_RNA) where: Base-Base interactions energy: -718.366 where: short stacking energy: -274.850 Base-Backbone interact. energy: -1.037 local terms energy: -317.623647 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1161.786858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.786858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.986858 (E_RNA) where: Base-Base interactions energy: -687.432 where: short stacking energy: -269.711 Base-Backbone interact. energy: -0.532 local terms energy: -283.023013 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1062.514115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.514115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.714115 (E_RNA) where: Base-Base interactions energy: -576.991 where: short stacking energy: -241.695 Base-Backbone interact. energy: 1.463 local terms energy: -296.185944 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1096.133644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.133644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.133644 (E_RNA) where: Base-Base interactions energy: -645.631 where: short stacking energy: -254.997 Base-Backbone interact. energy: 0.224 local terms energy: -261.726734 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1045.841246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.841246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.841246 (E_RNA) where: Base-Base interactions energy: -587.223 where: short stacking energy: -236.257 Base-Backbone interact. energy: 0.791 local terms energy: -270.409146 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1036.552793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.552793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.552793 (E_RNA) where: Base-Base interactions energy: -568.858 where: short stacking energy: -221.246 Base-Backbone interact. energy: -0.207 local terms energy: -278.487538 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1387.821604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.821604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.221604 (E_RNA) where: Base-Base interactions energy: -830.611 where: short stacking energy: -344.874 Base-Backbone interact. energy: -2.252 local terms energy: -362.358956 where: bonds (distance) C4'-P energy: -71.553 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -84.550 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -96.554 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1339.984775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.984775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.384775 (E_RNA) where: Base-Base interactions energy: -798.740 where: short stacking energy: -352.468 Base-Backbone interact. energy: -0.927 local terms energy: -347.717605 where: bonds (distance) C4'-P energy: -69.800 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1327.565416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.565416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.165416 (E_RNA) where: Base-Base interactions energy: -798.827 where: short stacking energy: -335.500 Base-Backbone interact. energy: -0.370 local terms energy: -333.967555 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -94.846 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1266.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.010024 (E_RNA) where: Base-Base interactions energy: -751.562 where: short stacking energy: -305.454 Base-Backbone interact. energy: -0.398 local terms energy: -324.049484 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -74.839 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -86.089 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1210.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.626120 (E_RNA) where: Base-Base interactions energy: -694.683 where: short stacking energy: -296.546 Base-Backbone interact. energy: -1.014 local terms energy: -325.928479 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -81.811 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1218.162645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.162645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.962645 (E_RNA) where: Base-Base interactions energy: -706.500 where: short stacking energy: -288.638 Base-Backbone interact. energy: -1.955 local terms energy: -322.508207 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1107.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.203265 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -247.030 Base-Backbone interact. energy: 2.160 local terms energy: -294.302662 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1074.634860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.634860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.234860 (E_RNA) where: Base-Base interactions energy: -576.704 where: short stacking energy: -245.583 Base-Backbone interact. energy: -1.097 local terms energy: -302.434637 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1047.195737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.195737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.195737 (E_RNA) where: Base-Base interactions energy: -583.178 where: short stacking energy: -227.358 Base-Backbone interact. energy: -1.749 local terms energy: -273.268511 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1018.006127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.006127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.606127 (E_RNA) where: Base-Base interactions energy: -573.915 where: short stacking energy: -232.485 Base-Backbone interact. energy: -0.609 local terms energy: -258.081957 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1389.688168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.688168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.288168 (E_RNA) where: Base-Base interactions energy: -835.688 where: short stacking energy: -335.705 Base-Backbone interact. energy: -1.684 local terms energy: -357.915854 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -58.147 tors. eta vs tors. theta energy: -96.506 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1342.026535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.426535 (E_RNA) where: Base-Base interactions energy: -802.180 where: short stacking energy: -348.085 Base-Backbone interact. energy: -0.771 local terms energy: -346.474891 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -100.198 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1336.549714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.549714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.549714 (E_RNA) where: Base-Base interactions energy: -790.705 where: short stacking energy: -309.591 Base-Backbone interact. energy: -1.874 local terms energy: -354.970959 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -59.285 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1252.917854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.917854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.917854 (E_RNA) where: Base-Base interactions energy: -726.941 where: short stacking energy: -298.757 Base-Backbone interact. energy: 0.651 local terms energy: -337.627200 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -72.686 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1259.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.785756 (E_RNA) where: Base-Base interactions energy: -749.996 where: short stacking energy: -296.032 Base-Backbone interact. energy: -1.484 local terms energy: -322.306556 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1184.761202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.761202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.761202 (E_RNA) where: Base-Base interactions energy: -671.623 where: short stacking energy: -291.653 Base-Backbone interact. energy: -1.804 local terms energy: -322.333703 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -89.025 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1102.383325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.383325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.383325 (E_RNA) where: Base-Base interactions energy: -636.513 where: short stacking energy: -245.463 Base-Backbone interact. energy: 0.557 local terms energy: -277.426824 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1059.462059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.462059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.062059 (E_RNA) where: Base-Base interactions energy: -604.017 where: short stacking energy: -236.529 Base-Backbone interact. energy: 0.194 local terms energy: -270.238974 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1086.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.226601 (E_RNA) where: Base-Base interactions energy: -620.463 where: short stacking energy: -258.282 Base-Backbone interact. energy: 0.042 local terms energy: -271.805449 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -982.274451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.274451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.274451 (E_RNA) where: Base-Base interactions energy: -536.025 where: short stacking energy: -206.870 Base-Backbone interact. energy: 3.617 local terms energy: -260.867035 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1358.314107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.314107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.714107 (E_RNA) where: Base-Base interactions energy: -806.293 where: short stacking energy: -343.645 Base-Backbone interact. energy: -1.709 local terms energy: -357.712045 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1346.208488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.208488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.608488 (E_RNA) where: Base-Base interactions energy: -788.975 where: short stacking energy: -318.600 Base-Backbone interact. energy: -1.044 local terms energy: -363.589187 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -79.015 flat angles P-C4'-P energy: -57.093 tors. eta vs tors. theta energy: -92.926 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1319.570317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.570317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.970317 (E_RNA) where: Base-Base interactions energy: -760.795 where: short stacking energy: -318.487 Base-Backbone interact. energy: -1.124 local terms energy: -365.051210 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -68.697 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -99.534 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1275.955390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.155390 (E_RNA) where: Base-Base interactions energy: -743.650 where: short stacking energy: -299.354 Base-Backbone interact. energy: 1.482 local terms energy: -342.986965 where: bonds (distance) C4'-P energy: -67.873 bonds (distance) P-C4' energy: -58.835 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1240.571230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.571230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.371230 (E_RNA) where: Base-Base interactions energy: -717.422 where: short stacking energy: -289.580 Base-Backbone interact. energy: -0.974 local terms energy: -334.975264 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -89.171 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1178.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.719608 (E_RNA) where: Base-Base interactions energy: -676.749 where: short stacking energy: -278.855 Base-Backbone interact. energy: -0.501 local terms energy: -306.470183 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1124.210701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.210701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.210701 (E_RNA) where: Base-Base interactions energy: -619.375 where: short stacking energy: -263.841 Base-Backbone interact. energy: -1.326 local terms energy: -314.510042 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1093.542367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.542367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.942367 (E_RNA) where: Base-Base interactions energy: -635.696 where: short stacking energy: -254.930 Base-Backbone interact. energy: -0.684 local terms energy: -264.563218 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1027.299593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.299593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.699593 (E_RNA) where: Base-Base interactions energy: -574.914 where: short stacking energy: -237.433 Base-Backbone interact. energy: -0.503 local terms energy: -268.282609 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -985.687764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.687764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.087764 (E_RNA) where: Base-Base interactions energy: -563.307 where: short stacking energy: -215.348 Base-Backbone interact. energy: 1.640 local terms energy: -231.420601 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 57719651 moves confirmed later: 65024229 all moves confirmed: 122743880 percent of confirmed moves: 15.342985 current total energy: -1292.540335 recalc. total energy: -1292.540335 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 54103181 moves confirmed later: 59741432 all moves confirmed: 113844613 percent of confirmed moves: 14.230577 current total energy: -1252.781400 recalc. total energy: -1252.781400 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 56791825 moves confirmed later: 63408879 all moves confirmed: 120200704 percent of confirmed moves: 15.025088 current total energy: -1249.766437 recalc. total energy: -1249.766437 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 64570132 moves confirmed later: 73775636 all moves confirmed: 138345768 percent of confirmed moves: 17.293221 current total energy: -1209.126633 recalc. total energy: -1209.126633 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 65215063 moves confirmed later: 74358573 all moves confirmed: 139573636 percent of confirmed moves: 17.446704 current total energy: -1112.089470 recalc. total energy: -1112.089470 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 73476399 moves confirmed later: 85627882 all moves confirmed: 159104281 percent of confirmed moves: 19.888035 current total energy: -1092.423269 recalc. total energy: -1092.423269 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 58137572 moves confirmed later: 65254404 all moves confirmed: 123391976 percent of confirmed moves: 15.423997 current total energy: -1040.304485 recalc. total energy: -1040.304485 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 55150965 moves confirmed later: 61373262 all moves confirmed: 116524227 percent of confirmed moves: 14.565528 current total energy: -993.735398 recalc. total energy: -993.735398 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 67382708 moves confirmed later: 77648545 all moves confirmed: 145031253 percent of confirmed moves: 18.128907 current total energy: -895.968840 recalc. total energy: -895.968840 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 64486834 moves confirmed later: 73445771 all moves confirmed: 137932605 percent of confirmed moves: 17.241576 current total energy: -859.503962 recalc. total energy: -859.503962 out arg RESULTS//1/sucD-mRNA-bb87354f_01 Time of doing 8000000 iterations: 21714.810 seconds